Molecule ID: mol1744
SMILES: Cc1ccc(N)nc1
InChI: InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.80 | AttenGpKa training set | 2 » 1 |
| 7.15 | AttenGpKa training set | 1 » 0 |
| 7.22 | QSARToolbox | 1 » 0 |
| 7.22 | QSARToolbox | 1 » 0 |
| 7.22 | OCHEM | 1 » 0 |
| 7.22 | IUPAC digitized pKa | 1 » 0 |
| 7.22 | Datawarrior | 1 » 0 |
| 7.22 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 7.22 | OCHEM | 1 » 0 |
| 7.22 | OCHEM | 1 » 0 |
| 7.22 | OCHEM | 1 » 0 |
| 7.22 | Hunt | 1 » 0 |
| 7.22 | OCHEM | 1 » 0 |
| 7.22 | OCHEM | 1 » 0 |
| 7.22 | OCHEM | 1 » 0 |