Molecule ID: mol5447
SMILES: O=C(O)CNc1cccc(Cl)c1
InChI: InChI=1S/C8H8ClNO2/c9-6-2-1-3-7(4-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.05 | IUPAC digitized pKa | 1 » 0 |
| 1.05 | AttenGpKa training set | 1 » 0 |
| 3.93 | IUPAC digitized pKa | 0 » -1 |
| 3.93 | AttenGpKa training set | 0 » -1 |