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: | 107 | |
|---|---|---|
| Name: | 6-nitro-1H-1,2,3-benzotriazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1H-Benzotriazole, 6-nitro The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 2338-12-7 | |
| InChi Code: | InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9) |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 1.95 |
experimental value |
| 1.101 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 217 |
experimental value |
| 174.3592 |
Tab2.Model_18: (B)TAZ melting point (Training set) |