Molecule ID: mol3615
SMILES: NCc1cccnc1
InChI: InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.71 | Datawarrior | 2 » 1 |
| 5.96 | Organic Oxygen Acids and Nitrogen Bases | 2 » 1 |
| 5.96 | OCHEM | 2 » 1 |
| 5.96 | OCHEM | 2 » 1 |
| 8.04 | OCHEM | 1 » 0 |
| 8.33 | OCHEM | 1 » 0 |
| 8.33 | Datawarrior | 1 » 0 |
| 8.63 | AttenGpKa training set | 1 » 0 |