Molecule ID: mol16150
SMILES: CNC1(c2ccccc2Cl)CCCCC1=O
InChI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.49 | Baltruschat ChEMBL | 1 » 0 |
| 7.49 | AttenGpKa training set | 1 » 0 |
| 7.50 | OCHEM | 1 » 0 |
| 7.50 | Baltruschat ChEMBL | 1 » 0 |