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:
OR
(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
nAromBond0.000WTPT-30.000WTPT-50.000khs.aasC0.000
khs.sOH0.000khs.dO0.000khs.ssO0.000ATSc10.000
ATSp50.000SPC-50.000VPC-60.000nHBDon0.000
nHBAcc0.000