Molecule ID: mol1371
SMILES: Oc1ccc2cnccc2c1
InChI: InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.83 | QSARToolbox | 1 » 0 |
| 5.83 | IUPAC digitized pKa | 1 » 0 |
| 5.83 | OCHEM | 1 » 0 |
| 5.85 | OCHEM | 1 » 0 |
| 5.85 | QSARToolbox | 1 » 0 |
| 5.85 | Datawarrior | 1 » 0 |
| 5.85 | AttenGpKa training set | 1 » 0 |
| 9.15 | OCHEM | 0 » -1 |
| 9.15 | QSARToolbox | 0 » -1 |
| 9.15 | Datawarrior | 0 » -1 |
| 9.15 | AttenGpKa training set | 0 » -1 |
| 9.17 | IUPAC digitized pKa | 0 » -1 |
| 9.17 | Hunt | 0 » -1 |
| 9.17 | OCHEM | 0 » -1 |
| 9.17 | QSARToolbox | 0 » -1 |