Molecule ID: mol1394
SMILES: Oc1ccc2cccnc2c1
InChI: InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.46 | IUPAC digitized pKa | 1 » 0 |
| 5.46 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.46 | QSARToolbox | 1 » 0 |
| 5.48 | Datawarrior | 1 » 0 |
| 5.48 | OCHEM | 1 » 0 |
| 5.48 | AttenGpKa training set | 1 » 0 |
| 5.48 | QSARToolbox | 1 » 0 |
| 5.48 | QSARToolbox | 1 » 0 |
| 8.85 | Datawarrior | 0 » -1 |
| 8.85 | AttenGpKa training set | 0 » -1 |
| 8.85 | QSARToolbox | 0 » -1 |
| 8.85 | QSARToolbox | 0 » -1 |
| 8.85 | OCHEM | 0 » -1 |
| 8.87 | QSARToolbox | 0 » -1 |
| 8.87 | IUPAC digitized pKa | 0 » -1 |
| 8.87 | OCHEM | 0 » -1 |
| 8.87 | Hunt | 0 » -1 |
| 8.87 | OCHEM | 0 » -1 |