Molecule ID: mol10326
SMILES: NNC(=O)c1ccc(Cl)cc1
InChI: InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.00 | AttenGpKa training set | 1 » 0 |
| 3.02 | IUPAC digitized pKa | 1 » 0 |
| 12.09 | IUPAC digitized pKa | 0 » -1 |
| 12.12 | AttenGpKa training set | 0 » -1 |