Molecule ID: mol4685
SMILES: c1cnc2nc[nH]c2c1
InChI: InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.92 | IUPAC digitized pKa | 1 » 0 |
| 3.92 | AttenGpKa training set | 1 » 0 |
| 3.95 | Datawarrior | 1 » 0 |
| 3.95 | OCHEM | 1 » 0 |
| 3.95 | AttenGpKa training set | 1 » 0 |
| 11.08 | Datawarrior | 0 » -1 |
| 11.08 | OCHEM | 0 » -1 |
| 11.08 | AttenGpKa training set | 0 » -1 |
| 11.11 | IUPAC digitized pKa | 0 » -1 |