10967/188 - QDB Compounds

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

Compound

ID:319
Name:Barban
Description:
Labels:
CAS:101-27-9
InChi Code:InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.37

experimental value

-3.98

Eq.1: General solubility equation (Test set to verify GSE)

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