Molecule ID: mol4579
SMILES: Nc1n[nH]c2ccccc12
InChI: InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.12 | IUPAC digitized pKa | 1 » 0 |
| 3.12 | OCHEM | 1 » 0 |
| 3.15 | Datawarrior | 1 » 0 |
| 3.15 | AttenGpKa training set | 1 » 0 |
| 3.15 | QSARToolbox | 1 » 0 |
| 3.15 | OCHEM | 1 » 0 |