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: | 661 | |
|---|---|---|
| Name: | 4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Warfarin | |
| Labels: | ||
| CAS: | 81-81-2 | |
| InChi Code: | InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.96 |
experimental value |
| 3.3603 |
Tab2.Model_2: logKoc (Training set) |