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:679
Name:Atropine
Description:
Labels:
CAS:51-55-8
InChi Code:InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.83

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.12

experimental value

-1.73

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

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