Molecule ID: mol4000
SMILES: Cc1cnc(C)c(C)n1
InChI: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -3.60 | Datawarrior | 2 » 1 |
| -3.50 | IUPAC digitized pKa | 2 » 1 |
| -3.50 | QSARToolbox | 2 » 1 |
| -3.50 | AttenGpKa training set | 2 » 1 |
| 2.65 | Datawarrior | 1 » 0 |
| 2.65 | OCHEM | 1 » 0 |
| 2.80 | QSARToolbox | 1 » 0 |
| 2.80 | IUPAC digitized pKa | 1 » 0 |
| 2.80 | OCHEM | 1 » 0 |
| 2.80 | AttenGpKa training set | 1 » 0 |