Molecule ID: mol4029
SMILES: Cc1ccc(C)nn1
InChI: InChI=1S/C6H8N2/c1-5-3-4-6(2)8-7-5/h3-4H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.69 | OCHEM | 1 » 0 |
| 3.99 | IUPAC digitized pKa | 1 » 0 |
| 3.99 | Datawarrior | 1 » 0 |
| 3.99 | OCHEM | 1 » 0 |
| 3.99 | AttenGpKa training set | 1 » 0 |
| 3.99 | QSARToolbox | 1 » 0 |
| 3.99 | QSARToolbox | 1 » 0 |