Molecule ID: mol12375
SMILES: NCc1ccncc1
InChI: InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.05 | Datawarrior | 2 » 1 |
| 4.05 | QSARToolbox | 2 » 1 |
| 4.39 | Organic Oxygen Acids and Nitrogen Bases | 2 » 1 |
| 4.39 | OCHEM | 2 » 1 |
| 4.39 | AttenGpKa training set | 2 » 1 |
| 8.30 | Datawarrior | 1 » 0 |
| 8.30 | OCHEM | 1 » 0 |
| 8.96 | AttenGpKa training set | 1 » 0 |