Molecule ID: mol4358
SMILES: Nc1ccc(O)c2ncccc12
InChI: InChI=1S/C9H8N2O/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.82 | QSARToolbox | 2 » 1 |
| 5.67 | IUPAC digitized pKa | 1 » 0 |
| 5.67 | Datawarrior | 1 » 0 |
| 5.67 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.67 | OCHEM | 1 » 0 |
| 5.67 | AttenGpKa training set | 1 » 0 |
| 5.67 | QSARToolbox | 1 » 0 |
| 5.67 | QSARToolbox | 1 » 0 |
| 5.67 | OCHEM | 1 » 0 |
| 11.24 | QSARToolbox | 0 » -1 |
| 11.24 | QSARToolbox | 0 » -1 |
| 11.24 | IUPAC digitized pKa | 0 » -1 |
| 11.24 | Datawarrior | 0 » -1 |
| 11.24 | OCHEM | 0 » -1 |
| 11.24 | AttenGpKa training set | 0 » -1 |