Molecule ID: mol17079
SMILES: NCC(CC(=O)O)c1ccc(Cl)cc1
InChI: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.70 | OCHEM | 1 » 0 |
| 3.70 | Baltruschat ChEMBL | 1 » 0 |
| 9.70 | OCHEM | 0 » -1 |
| 9.70 | Baltruschat ChEMBL | 0 » -1 |