Molecule ID: mol4526
SMILES: Cc1ccc2[nH]cnc2c1
InChI: InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.78 | IUPAC digitized pKa | 1 » 0 |
| 5.78 | OCHEM | 1 » 0 |
| 5.78 | OCHEM | 1 » 0 |
| 5.81 | OCHEM | 1 » 0 |
| 5.81 | QSARToolbox | 1 » 0 |
| 5.81 | Datawarrior | 1 » 0 |
| 5.81 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 5.81 | AttenGpKa training set | 1 » 0 |
| 13.00 | AttenGpKa training set | 0 » -1 |