Molecule ID: mol4551
SMILES: Nc1nc2ccccc2o1
InChI: InChI=1S/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.70 | IUPAC digitized pKa | 1 » 0 |
| 3.73 | Datawarrior | 1 » 0 |
| 3.73 | OCHEM | 1 » 0 |
| 3.73 | AttenGpKa training set | 1 » 0 |
| 3.73 | QSARToolbox | 1 » 0 |