Molecule ID: mol4699
SMILES: Oc1nccc2nccnc12
InChI: InChI=1S/C7H5N3O/c11-7-6-5(1-2-10-7)8-3-4-9-6/h1-4H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.78 | AttenGpKa training set | 2 » 1 |
| -0.78 | QSARToolbox | 2 » 1 |
| 8.65 | QSARToolbox | 0 » -1 |
| 11.05 | Datawarrior | 0 » -1 |
| 11.05 | OCHEM | 0 » -1 |
| 11.05 | AttenGpKa training set | 0 » -1 |
| 11.08 | IUPAC digitized pKa | 0 » -1 |
| 11.80 | QSARToolbox | 0 » -1 |