Molecule ID: mol1413
SMILES: Oc1cnnc2ccccc12
InChI: InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.35 | Datawarrior | 1 » 0 |
| -0.35 | AttenGpKa training set | 1 » 0 |
| -0.35 | OCHEM | 1 » 0 |
| 9.27 | Datawarrior | 0 » -1 |
| 9.27 | AttenGpKa training set | 0 » -1 |
| 9.27 | QSARToolbox | 0 » -1 |
| 9.27 | OCHEM | 0 » -1 |
| 9.30 | IUPAC digitized pKa | 0 » -1 |
| 9.30 | Hunt | 0 » -1 |