Molecule ID: mol1547
SMILES: N#Cc1ccc(CN)cc1
InChI: InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.52 | IUPAC digitized pKa | 1 » 0 |
| 8.52 | Hunt | 1 » 0 |
| 8.52 | OCHEM | 1 » 0 |
| 8.52 | AttenGpKa training set | 1 » 0 |
| 8.52 | QSARToolbox | 1 » 0 |
| 8.72 | Datawarrior | 1 » 0 |
| 8.72 | QSARToolbox | 1 » 0 |
| 8.72 | OCHEM | 1 » 0 |