Molecule ID: mol4558
SMILES: Nc1ccc2ccnnc2c1
InChI: InChI=1S/C8H7N3/c9-7-2-1-6-3-4-10-11-8(6)5-7/h1-5H,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.83 | IUPAC digitized pKa | 1 » 0 |
| 4.85 | OCHEM | 1 » 0 |
| 4.85 | QSARToolbox | 1 » 0 |
| 4.85 | Datawarrior | 1 » 0 |
| 4.85 | AttenGpKa training set | 1 » 0 |