Molecule ID: mol12755
SMILES: Cc1cc(-c2cc(C)n[nH]2)[nH]n1
InChI: InChI=1S/C8H10N4/c1-5-3-7(11-9-5)8-4-6(2)10-12-8/h3-4H,1-2H3,(H,9,11)(H,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.40 | AttenGpKa training set | 2 » 1 |
| 0.40 | Datawarrior | 2 » 1 |
| 2.80 | QSARToolbox | 1 » 0 |
| 2.80 | Datawarrior | 1 » 0 |
| 2.80 | OCHEM | 1 » 0 |
| 2.80 | AttenGpKa training set | 1 » 0 |