Molecule ID: mol3614
SMILES: Cc1ccnc(N)c1
InChI: InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.38 | IUPAC digitized pKa | 1 » 0 |
| 7.48 | IUPAC digitized pKa | 1 » 0 |
| 7.48 | Datawarrior | 1 » 0 |
| 7.48 | OCHEM | 1 » 0 |
| 7.48 | OCHEM | 1 » 0 |
| 7.48 | OCHEM | 1 » 0 |
| 7.48 | OCHEM | 1 » 0 |
| 7.48 | QSARToolbox | 1 » 0 |
| 7.48 | QSARToolbox | 1 » 0 |
| 7.62 | AttenGpKa training set | 1 » 0 |