Molecule ID: mol3608
SMILES: Nc1ccc(Cl)cn1
InChI: InChI=1S/C5H5ClN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.71 | AttenGpKa training set | 1 » 0 |
| 4.83 | OCHEM | 1 » 0 |
| 4.83 | IUPAC digitized pKa | 1 » 0 |
| 4.83 | Datawarrior | 1 » 0 |
| 4.83 | OCHEM | 1 » 0 |