Molecule ID: mol4555
SMILES: Nc1cnnc2ccccc12
InChI: InChI=1S/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.81 | IUPAC digitized pKa | 1 » 0 |
| 6.83 | IUPAC digitized pKa | 1 » 0 |
| 6.84 | Datawarrior | 1 » 0 |
| 6.84 | AttenGpKa training set | 1 » 0 |
| 6.84 | QSARToolbox | 1 » 0 |
| 6.84 | OCHEM | 1 » 0 |
| 6.85 | QSARToolbox | 1 » 0 |