Molecule ID: mol7040
SMILES: Cc1cc(N)nc(C)n1
InChI: InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.14 | IUPAC digitized pKa | 2 » 1 |
| 6.40 | IUPAC digitized pKa | 1 » 0 |
| 6.85 | OCHEM | 1 » 0 |
| 6.85 | Datawarrior | 1 » 0 |
| 6.85 | AttenGpKa training set | 1 » 0 |
| 6.90 | IUPAC digitized pKa | 1 » 0 |
| 6.94 | OCHEM | 1 » 0 |
| 6.97 | QSARToolbox | 1 » 0 |
| 6.97 | IUPAC digitized pKa | 1 » 0 |