Molecule ID: mol1370
SMILES: Oc1cncc2ccccc12
InChI: InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.70 | QSARToolbox | 1 » 0 |
| 4.70 | IUPAC digitized pKa | 1 » 0 |
| 4.74 | OCHEM | 1 » 0 |
| 4.78 | IUPAC digitized pKa | 1 » 0 |
| 4.78 | QSARToolbox | 1 » 0 |
| 4.80 | Datawarrior | 1 » 0 |
| 4.80 | AttenGpKa training set | 1 » 0 |
| 4.80 | QSARToolbox | 1 » 0 |
| 4.80 | OCHEM | 1 » 0 |
| 8.68 | Datawarrior | 0 » -1 |
| 8.68 | AttenGpKa training set | 0 » -1 |
| 8.68 | OCHEM | 0 » -1 |
| 8.68 | QSARToolbox | 0 » -1 |
| 8.70 | QSARToolbox | 0 » -1 |
| 8.70 | IUPAC digitized pKa | 0 » -1 |
| 8.70 | OCHEM | 0 » -1 |
| 8.70 | Hunt | 0 » -1 |
| 8.70 | OCHEM | 0 » -1 |