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: | 100 | |
|---|---|---|
| Name: | 5-imino-3H,4H,5H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Azaguanine | |
| Labels: | ||
| CAS: | 134-58-7 | |
| InChi Code: | InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| -0.71 |
experimental value |
| -1.7297 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 4.167 |
experimental value |
| 4.7073 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |