Molecule ID: mol91
SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChI: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.60 | Baltruschat ChEMBL | 1 » 0 |
| 8.60 | Baltruschat ChEMBL | 1 » 0 |
| 9.03 | OCHEM | 1 » 0 |
| 9.03 | Baltruschat ChEMBL | 1 » 0 |
| 9.26 | OCHEM | 1 » 0 |
| 9.26 | Settimo | 1 » 0 |
| 9.31 | QSARToolbox | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 1 » 0 |