Molecule ID: mol5448
SMILES: O=C(O)CNc1ccc(Cl)cc1
InChI: InChI=1S/C8H8ClNO2/c9-6-1-3-7(4-2-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.46 | IUPAC digitized pKa | 1 » 0 |
| 1.46 | AttenGpKa training set | 1 » 0 |
| 4.04 | IUPAC digitized pKa | 0 » -1 |
| 4.04 | AttenGpKa training set | 0 » -1 |