Molecule ID: mol1588
SMILES: N#Cc1ccc(N)nc1
InChI: InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.41 | IUPAC digitized pKa | 1 » 0 |
| 3.41 | OCHEM | 1 » 0 |
| 3.41 | Hunt | 1 » 0 |
| 3.41 | OCHEM | 1 » 0 |
| 3.41 | QSARToolbox | 1 » 0 |
| 3.46 | AttenGpKa training set | 1 » 0 |