10967/188 - QDB Compounds

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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:691
Name:Tranid
Description:
Labels:
CAS:15271-41-7
InChi Code:InChI=1S/C10H12ClN3O2/c1-13-10(15)16-14-9-7-3-5(8(9)11)2-6(7)4-12/h5-8H,2-3H2,1H3,(H,13,15)/b14-9-/t5-,6-,7-,8+/m1/s1

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.08

experimental value

-1.73

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

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