SDF/Mol File of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid (C12H8N2O4S)
Identification of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid Chemical Compound
![2D chemical structure image of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid](http://static.molinstincts.com/compound_common/2-13-hydroxy-11-oxo-8-thia-1-10-diazatricyclo-7-4-0-0-2-7-trideca-2-4-2D-structure-CT1060629731.png)
| Chemical Formula | C12H8N2O4S |
|---|---|
| Molecular Weight | 276.26792 g/mol |
| IUPAC Name | 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid |
| SMILES String | OC(=O)Cc1c(O)n2c(nc1=O)sc3ccccc23 |
| InChI | InChI=1S/C12H8N2O4S/c15-9(16)5-6-10(17)13-12-14(11(6)18)7-3-1-2-4-8(7)19-12/h1-4,18H,5H2,(H,15,16) |
| InChIKey | YHUQZORSCJQRHK-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid](http://static.molinstincts.com/compound_3d/2-13-hydroxy-11-oxo-8-thia-1-10-diazatricyclo-7-4-0-0-2-7-trideca-2-4-3D-structure-CT1060629731.png)
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Additional Information for Identifying 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid Molecule
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Chemical structure of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid is available in chemical structure page of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid
The molecular weight of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid is available in molecular weight page of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid
The chemical formula of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid is given in chemical formula page of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid is:
InChI=1S/C12H8N2O4S/c15-9(16)5-6-10(17)13-12-14(11(6)18)7-3-1-2-4-8(7)19-12/h1-4,18H,5H2,(H,15,16)
It can provide a standard way to encode the molecular information of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid is:
InChIKey=YHUQZORSCJQRHK-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid, but it needs to be linked to the full InChI to get back to the original structure of the 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid
The 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid including the registry numbers are listed below, if available:
None available.
2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid formula? |
|---|
| C12H8N2O4S |
| How many atoms and what elements are included in the 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid molecule? |
| 27 atom(s) - 8 Hydrogen atom(s), 12 Carbon atom(s), 2 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid structure? |
| 29 bond(s) - 21 non-H bond(s), 10 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 2 nine-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 tertiary amine(s) (aromatic), 2 hydroxyl group(s), and 1 sulfide(s) |
| What’s the 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid’s molar mass? |
| 276.26792 g/mol |
| What’s the SMILES structure of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid? |
| OC(=O)Cc1c(O)n2c(nc1=O)sc3ccccc23 |
| What’s the InChI code of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid? |
| InChI=1S/C12H8N2O4S/c15-9(16)5-6-10(17)13-12-14(11(6)18)7-3-1-2-4-8(7)19-12/h1-4,18H,5H2,(H,15,16) |
| What’s the InChIKey format of 2-{13-hydroxy-11-oxo-8-thia-1,10-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9,12-pentaen-12-yl}acetic acid? |
| YHUQZORSCJQRHK-UHFFFAOYSA-N |
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