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: | 108 | |
|---|---|---|
| Name: | 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Drometrizole | |
| Labels: | ||
| CAS: | 2440-22-4 | |
| InChi Code: | InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 4.31 |
experimental value |
| 2.5822 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 132 |
experimental value |
| 178.7825 |
Tab2.Model_18: (B)TAZ melting point (Training set) |