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:689
Name:Pyrolan
Description:
Labels:
CAS:87-47-8
InChi Code:InChI=1S/C13H15N3O2/c1-10-9-12(18-13(17)15(2)3)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.09

experimental value

-1.85

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

Links to External Resources