Molecule ID: mol4525
SMILES: Cc1cccc2[nH]cnc12
InChI: InChI=1S/C8H8N2/c1-6-3-2-4-7-8(6)10-5-9-7/h2-5H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.65 | IUPAC digitized pKa | 1 » 0 |
| 5.65 | OCHEM | 1 » 0 |
| 5.65 | OCHEM | 1 » 0 |
| 5.67 | Datawarrior | 1 » 0 |
| 5.67 | AttenGpKa training set | 1 » 0 |
| 5.67 | QSARToolbox | 1 » 0 |
| 5.67 | OCHEM | 1 » 0 |