Molecule ID: mol10782
SMILES: NNC(=O)COc1ccc(Cl)cc1
InChI: InChI=1S/C8H9ClN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.81 | IUPAC digitized pKa | 1 » 0 |
| 2.81 | AttenGpKa training set | 1 » 0 |
| 12.19 | IUPAC digitized pKa | 0 » -1 |
| 12.19 | AttenGpKa training set | 0 » -1 |