Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 961 | |
|---|---|---|
| Name: | 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Metizolin | |
| Labels: | ||
| CAS: | 3813-05-6 | |
| InChi Code: | InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.52 |
experimental value |
| 1.8611 |
Tab2.Model_2: logKoc (Training set) |