Molecule ID: mol4581
SMILES: Nc1ccc2[nH]ncc2c1
InChI: InChI=1S/C7H7N3/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.12 | IUPAC digitized pKa | 1 » 0 |
| 5.12 | OCHEM | 1 » 0 |
| 5.15 | Datawarrior | 1 » 0 |
| 5.15 | AttenGpKa training set | 1 » 0 |
| 5.15 | OCHEM | 1 » 0 |
| 14.59 | AttenGpKa training set | 0 » -1 |