World’s First Database Based on Quantum Chemistry and QSPR with 41 Related Patented Technologies.

Physical properties of chemical compounds are usually determined by experimental methods, which are time-consuming and costly to perform. In addition, in many cases experimental techniques are impossible to do due to the impurity, toxicity, and instability of chemicals.

Mol-Instincts has been developed based on 41 patented technologies, combining quantum chemical computations, fundamental scientific methods, statistical thermodynamics, QSPR, SVRC, and ANN with a proprietary over-fitting prevention algorithm. Thanks to the automatized Mol-Instincts technologies, chemical properties can be analyzed within 10 hours while having the advantage of being affordable costing under two dollars.

  1. Quantum Chemical Calculation,
    QSPR Molecular Descriptors

  2. 40 Patented Technologies

    Fundamental Scientific Approaches
    Statistical Thermodynamics
    QSPR(Quantitative Structure-Property Relationships)
    SVRC (Scaled Variable Reduced Coordinates)
    Over-fitting Prevented ANN (Artificial Neural Network)

  3. Quality Inspection of Predicted Data

  4. 1 Patented Technologies

    Chemical Database & Online Service


Number of Chemical Compounds Available
Hydrocarbons 958,000+
Nonhydrocarbons Hetero Compounds 1,510,000+
Halogen Compounds 50,000+
Extra-Hetero Compounds 10,000+
Drug-like Compounds 1,312,000+
Fuel Compounds Gasoline 105,000+
Jet-Fuel 171,000+
Diesel 735,000+
Biodiesel 672,000+
Chemical Processes Soot Aromatic 248,000+
Naphtha 273,000+
Combustion 1,349,000+
Thermal Cracking 491,000+
Catalytic Reforming 408,000+
Catalytic Cracking 798,000+
Hydro Cracking 768,000+
Desulfurization 1,012,000+
Isomerization 231,000+
GTL (Gas-To-Liquid) 858,000+
CTL (Coal-To-Liquid) 1,249,000+


Molinstincts Information & Applications

  • Thermo-Physicochemical Properties

    • Reaction engineering
    • Chemical process design / simulation / optimization
    • Energy efficiency improvement for combustion processes
    • Chemical safety and regulation
  • Quantum Chemical Calculation Data

    • Optimized 3D molecular structure
    • Energy level comparison among other molecules
    • Speed up molecular optimization by starting from the Mol-Instincts 3D structure
  • Molecular Descriptors

    • Obtaining descriptor values without running software
    • QSPR / QSAR modeling
  • Drug-Related Properties

    • New drug discovery
    • Drug possibility provision
  • Spectra Data

    • Application study with IR / NMR / VCD
  • 3D Visualization, Animation & Analysis

    • Obtaining optimized molecular structure (2D/3D)
    • Vibrational frequency analysis & animation
    • Molecular orbitals (HOMO, LUMO)


Mol-Instincts Usage Guide

  1. Access Mol-Instincts Search website.
  2. Search your compounds by Text / Structure / Property.

    Search a Compound
  3. Click 'View our data' of the matching compound in the result list to move to the property view page.

    View our data
  4. Similar compounds are also shown along with matching accuracy.

    Results with Matching Accuracy
  5. Seven different property categories are available – simply select as needed.

    View Chemical Properties