ONS Challenge

Abraham Descriptor Prediction from SMILES

Model Description
The descriptor values are predicted using a model derived from a linear regression analysis of the Open Notebook Science solubility data and literature values. The model returns all the Abraham descriptors E, S, A, B and V. See our other models or try the benzoic acid example.

 Enter Compound Data
Common Name:
(if you prefer or the common name fails, enter the data directly)
 Enter Compound Data
Molar Volume:* required - available from ChemSpider
Molar Refractivity:* required - available from ChemSpider
SMILES:* required
Please enter the molar volume, molar refractivity and SMILES for your compound.

CDK Descriptors Used in the Calculations