Molecule ID: mol4693
SMILES: Oc1ccnc2nccnc12
InChI: InChI=1S/C7H5N3O/c11-5-1-2-9-7-6(5)8-3-4-10-7/h1-4H,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.60 | AttenGpKa training set | 1 » 0 |
| 0.60 | QSARToolbox | 1 » 0 |
| 8.76 | AttenGpKa training set | 0 » -1 |
| 8.76 | QSARToolbox | 0 » -1 |
| 8.78 | OCHEM | 0 » -1 |
| 8.78 | Datawarrior | 0 » -1 |
| 8.81 | IUPAC digitized pKa | 0 » -1 |
| 8.81 | QSARToolbox | 0 » -1 |