Molecule ID: mol2476
SMILES: Oc1cccc2nnccc12
InChI: InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-5-9-10-7/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.90 | IUPAC digitized pKa | 1 » 0 |
| 1.92 | QSARToolbox | 1 » 0 |
| 1.92 | Datawarrior | 1 » 0 |
| 1.92 | OCHEM | 1 » 0 |
| 1.92 | AttenGpKa training set | 1 » 0 |
| 7.40 | Datawarrior | 0 » -1 |
| 7.40 | AttenGpKa training set | 0 » -1 |
| 7.40 | OCHEM | 0 » -1 |
| 7.42 | IUPAC digitized pKa | 0 » -1 |
| 7.42 | Hunt | 0 » -1 |