MOLINSTINCTS Product Summary

Mol-Instincts is…

A database providing thermo-physico-chemical & transport properties and fundamental molecular information of pure compounds.

Compounds Available:

More than 2.5 million compounds including:

  • Hydrocarbons, hetero-compounds (including atoms other than C and H), free radicals, and drug-like compounds
  • Compounds included in fuels such as gasoline, jet-fuel, diesel, and biodiesel
  • Compounds included in chemical processes such as thermal cracking, catalytic cracking, hydrocracking, desulfurization, isomerization,
    catalytic reforming, combustion, gas-to-liquid (GTL), coal-to-liquid (CTL), and methanol-to-olefin/gasoline (MTO/MTG)

Limitation: The maximum number of carbon atoms currently up to 57 (mostly to 25). Pure compounds with C, H, N, O, and S atoms only.

Property Data & Molecular Information Available:

More than 10 billion sets of data and information including:

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How Mol-Instincts Developed?

All the data and information were determined by…

The most advanced technology based on quantum mechanics, QSPR (Quantitative Structure–Property Relationships), and/or ANN (Artificial Neural Network) followed by 5+ years of professional verification with the corresponding experimental data available to date.

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How to access Mol-Instincts database…

Download and install Mol-Instincts Navigator software, which connects you to the Mol-Instincts database server online worldwide. Search all the compound list . Play with the 20 pre-determined demo compounds plus 10 compounds at your own choice (free). Then, choose a subscription plan fits for your purpose.



  • earch & Find
  • TPC Property
  • Molecular Descriptor
  • Quantum Property
  • Drug-related Property
  • Analysis
  • Other Features & Limitations
  • MOLINSTINCTS Specification


Drug-related Property Information -s Check and get them as needed
  • Optimized Geometry Experience the optimized 3-dimensional structure of your compound determined at a decent level of accuracy, rotate the model and zoom in on it. See how the atoms are connected in a 3-dimensional space. The 3D molecular structure is the result from our carefully designed geometry optimization at a decent level of accuracy, with energy correction based on Møller-Plesset perturbation theory.
    chemical structure

    Obtain the bond length (distance), bond angle, and dihedral (torsional) angle by just a few clicks. Copy the optimized structure data and image, and paste them into any other application for further tasks.

  • Spectra Information Quickly get the spectra information you need: Infrared (IR), Vibrational Circular Dichroism (VCD), and Nuclear Magnetic Resonance (NMR) spectroscopy including H-NMR, C-NMR, O-NMR, N-NMR, S-NMR, F-NMR, Cl-NMR, Br-NMR, I-NMR, Si-NMR, P-NMR and As-NMR are available. IR spectrumm

    Zoom in the chart, and check the corresponding peaks with the frequency and the intensity data simultaneously. the spectral database of MOL-Instincts analyzes the chemical spectrum and provides the molecular spectroscopic information as you need.

  • Molecular Vibration Get all the information on the normal mode vibrational frequencies and intensities of your molecule. Select a vibrational mode and animate it; see immediately how your molecule is stretching, bending rocking, wagging, or twisting. Be inspired for your infrared absorption and the mechanisms of chemical reactions.

  • Molecular Orbital Visualization of molecular orbitals such as HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) is no longer difficult. No more buying and learning the complicated visualization software. No more time consuming calculations and renderings.

    Obtain insight on the reactivity of your molecule through molecular orbital information available in MOL-Instincts. All you need to do are a few clicks.