Physical property calculation
Physical property calculation
ChemAxon's property calculation tools offer high precision and support a variety of applications. They provide a range of tools for various purposes, from basic properties like pKa and logP to ADMET predictions.
1～8 item / All 8 items
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pKa prediction, molecular species prediction, isoelectric point prediction 'Protonation'
Calculate the pKa of ionizable groups! It can also be used for proteins and others.
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LogP prediction, LogD prediction 'Partitioning'
Predictions will be made based on the improved methods of Viswanadhan for both logP and logD!
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Water solubility prediction "Solubility" predicted with high accuracy!
High-precision solubility prediction tools are extremely important in the early stages of development!
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hERG Inhibition Prediction Tool 'hERG Predictor'
A highly reliable hERG inhibition prediction tool that eliminates cardiotoxicity risks early in drug development!
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Molecular Descriptor Calculation "Structural Calculations"
We have a lineup that allows for the calculation of partial charge, polarization rate, and electronegativity!
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Isomers: The generation of various isomer structures such as stereoisomers and tautomerism.
Generation of tautomeric forms, stereoisomers, and resonance structures! Essential for application to virtual screening.
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1H and 13C NMR spectrum prediction 'NMR'
Predicting 1H and 13C NMR spectra of organic compounds!
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Molecular Basic Parameter Calculation: Elemental Analysis
Available with Marvin license! Calculates and displays values related to the elemental composition of molecules.
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