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:510
Name:Carboxin
Description:
Labels:
CAS:5234-68-4
InChi Code:InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.14

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.14

experimental value

-2.27

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

Links to External Resources