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: | 138 | |
|---|---|---|
| Name: | (1S,2S)-1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)cycloheptan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol | |
| Labels: | ||
| CAS: | 129586-32-9 | |
| InChi Code: | InChI=1S/C15H18ClN3O/c16-13-7-5-12(6-8-13)15(20)9-3-1-2-4-14(15)19-11-17-10-18-19/h5-8,10-11,14,20H,1-4,9H2/t14-,15-/m0/s1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 3.02 |
experimental value |
| 2.6054 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 2.097 |
experimental value |
| 1.2278 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |