Molecule ID: mol6399
SMILES: O=c1cccc(Cl)[nH]1
InChI: InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -3.90 | AttenGpKa training set | 1 » 0 |
| 7.76 | Datawarrior | 0 » -1 |
| 7.76 | OCHEM | 0 » -1 |
| 7.84 | AttenGpKa training set | 0 » -1 |