Molecule ID: mol17500
SMILES: CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChI: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.96 | AttenGpKa training set | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 0 » -1 |
| 9.52 | AttenGpKa training set | 0 » -1 |
| 10.97 | AttenGpKa training set | -2 » -3 |