Molecule ID: mol1412
SMILES: Oc1cc2ccccc2nn1
InChI: InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.21 | OCHEM | 1 » 0 |
| 0.21 | QSARToolbox | 1 » 0 |
| 0.21 | Datawarrior | 1 » 0 |
| 0.21 | AttenGpKa training set | 1 » 0 |
| 8.61 | QSARToolbox | 0 » -1 |
| 8.61 | OCHEM | 0 » -1 |
| 8.61 | Datawarrior | 0 » -1 |
| 8.62 | IUPAC digitized pKa | 0 » -1 |
| 8.63 | IUPAC digitized pKa | 0 » -1 |
| 8.63 | Hunt | 0 » -1 |
| 8.64 | AttenGpKa training set | 0 » -1 |