Molecule ID: mol1429
SMILES: Oc1ccc2ncncc2c1
InChI: InChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.10 | QSARToolbox | 1 » 0 |
| 3.10 | IUPAC digitized pKa | 1 » 0 |
| 3.10 | OCHEM | 1 » 0 |
| 3.12 | QSARToolbox | 1 » 0 |
| 3.12 | OCHEM | 1 » 0 |
| 3.12 | Datawarrior | 1 » 0 |
| 3.12 | AttenGpKa training set | 1 » 0 |
| 8.19 | QSARToolbox | 0 » -1 |
| 8.19 | QSARToolbox | 0 » -1 |
| 8.19 | OCHEM | 0 » -1 |
| 8.19 | Datawarrior | 0 » -1 |
| 8.19 | AttenGpKa training set | 0 » -1 |
| 8.21 | IUPAC digitized pKa | 0 » -1 |
| 8.21 | Hunt | 0 » -1 |
| 8.21 | OCHEM | 0 » -1 |
| 8.21 | QSARToolbox | 0 » -1 |