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: | 127 | |
|---|---|---|
| Name: | (5R,6S)-6-hydroxy-2,2,7,7-tetramethyl-5-(1H-1,2,4-triazol-1-yl)octan-3-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: (5S,6S)-6-Hydroxy-2,2,7,7-tetramethyl-5-(1H-1,2,4-triazol-1-yl)-3-octanone | |
| Labels: | ||
| CAS: | 69141-50-0 | |
| InChi Code: | InChI=1S/C14H25N3O2/c1-13(2,3)11(18)7-10(12(19)14(4,5)6)17-9-15-8-16-17/h8-10,12,19H,7H2,1-6H3/t10-,12-/m1/s1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 1.95 |
experimental value |
| 2.587 |
Tab2.Model_17: (B)TAZ logKow (Training set) |