Molecule ID: mol17595
SMILES: CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
InChI: InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.10 | Baltruschat ChEMBL | 2 » 1 |
| 9.40 | OCHEM | 1 » 0 |
| 9.50 | AttenGpKa training set | 1 » 0 |