Molecule ID: mol1415
SMILES: Oc1ccc2nnccc2c1
InChI: InChI=1S/C8H6N2O/c11-7-1-2-8-6(5-7)3-4-9-10-8/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.63 | IUPAC digitized pKa | 1 » 0 |
| 3.65 | Datawarrior | 1 » 0 |
| 3.65 | AttenGpKa training set | 1 » 0 |
| 3.65 | QSARToolbox | 1 » 0 |
| 3.65 | OCHEM | 1 » 0 |
| 7.52 | Datawarrior | 0 » -1 |
| 7.52 | OCHEM | 0 » -1 |
| 7.52 | AttenGpKa training set | 0 » -1 |
| 7.55 | IUPAC digitized pKa | 0 » -1 |
| 7.55 | Hunt | 0 » -1 |