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:692
Name:Tricyclazole
Description:
Labels:
CAS:41814-78-2
InChi Code:InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.7

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.07

experimental value

-2.95

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

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