Molecule ID: mol1272
SMILES: O=Cc1ccncc1O
InChI: InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.26 | AttenGpKa training set | 1 » 0 |
| 4.05 | IUPAC digitized pKa | 1 » 0 |
| 4.05 | Datawarrior | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.05 | QSARToolbox | 1 » 0 |
| 4.05 | OCHEM | 1 » 0 |
| 4.50 | QSARToolbox | 1 » 0 |
| 6.53 | AttenGpKa training set | 0 » -1 |
| 6.77 | QSARToolbox | 0 » -1 |
| 6.77 | IUPAC digitized pKa | 0 » -1 |
| 6.77 | Datawarrior | 0 » -1 |
| 6.77 | OCHEM | 0 » -1 |
| 6.77 | Hunt | 0 » -1 |