Molecule ID: mol1428
SMILES: Oc1cccc2ncncc12
InChI: InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-9-5-10-7/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.62 | QSARToolbox | 1 » 0 |
| 3.62 | IUPAC digitized pKa | 1 » 0 |
| 3.64 | AttenGpKa training set | 1 » 0 |
| 7.39 | AttenGpKa training set | 0 » -1 |
| 7.41 | QSARToolbox | 0 » -1 |
| 7.41 | IUPAC digitized pKa | 0 » -1 |
| 7.41 | Hunt | 0 » -1 |
| 7.41 | OCHEM | 0 » -1 |