Molecule ID: mol2462
SMILES: Oc1ccc2ccncc2c1
InChI: InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.68 | QSARToolbox | 1 » 0 |
| 5.68 | IUPAC digitized pKa | 1 » 0 |
| 5.68 | OCHEM | 1 » 0 |
| 5.70 | OCHEM | 1 » 0 |
| 5.70 | QSARToolbox | 1 » 0 |
| 5.70 | Datawarrior | 1 » 0 |
| 5.70 | AttenGpKa training set | 1 » 0 |
| 8.88 | Datawarrior | 0 » -1 |
| 8.88 | AttenGpKa training set | 0 » -1 |
| 8.88 | OCHEM | 0 » -1 |
| 8.90 | QSARToolbox | 0 » -1 |
| 8.90 | IUPAC digitized pKa | 0 » -1 |
| 8.90 | OCHEM | 0 » -1 |
| 8.90 | Hunt | 0 » -1 |