Molecule ID: mol3599
SMILES: CC(=O)Nc1ccncc1
InChI: InChI=1S/C7H8N2O/c1-6(10)9-7-2-4-8-5-3-7/h2-5H,1H3,(H,8,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.87 | OCHEM | 1 » 0 |
| 5.87 | IUPAC digitized pKa | 1 » 0 |
| 5.87 | Datawarrior | 1 » 0 |
| 5.87 | OCHEM | 1 » 0 |
| 5.87 | AttenGpKa training set | 1 » 0 |