Molecule ID: mol16068
SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChI: InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.56 | OCHEM | 1 » 0 |
| 5.56 | Baltruschat ChEMBL | 1 » 0 |
| 5.68 | OCHEM | 1 » 0 |
| 5.68 | Baltruschat ChEMBL | 1 » 0 |