Molecule ID: mol1373
SMILES: Oc1cccc2ccncc12
InChI: InChI=1S/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.64 | QSARToolbox | 1 » 0 |
| 5.64 | IUPAC digitized pKa | 1 » 0 |
| 5.64 | OCHEM | 1 » 0 |
| 5.66 | OCHEM | 1 » 0 |
| 5.66 | QSARToolbox | 1 » 0 |
| 5.66 | Datawarrior | 1 » 0 |
| 5.66 | AttenGpKa training set | 1 » 0 |
| 8.40 | OCHEM | 0 » -1 |
| 8.40 | QSARToolbox | 0 » -1 |
| 8.40 | Datawarrior | 0 » -1 |
| 8.40 | AttenGpKa training set | 0 » -1 |
| 8.42 | IUPAC digitized pKa | 0 » -1 |
| 8.42 | Hunt | 0 » -1 |
| 8.42 | QSARToolbox | 0 » -1 |