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:552
Name:Pyrazon
Description:
Labels:
CAS:1698-60-8
InChi Code:InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.19

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.87

experimental value

-2.5

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

Links to External Resources