Molecule ID: mol18567
SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChI: InChI=1S/C34H33Cl2N3O10/c1-13-28(40)20(37)10-23(48-13)49-22-12-34(46,14(2)38-39-33(45)15-7-8-18(35)19(36)9-15)11-17-25(22)32(44)27-26(30(17)42)29(41)16-5-4-6-21(47-3)24(16)31(27)43/h4-9,13,20,22-23,28,40,42,44,46H,10-12,37H2,1-3H3,(H,39,45)/b38-14+/t13-,20-,22-,23-,28+,34-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.62 | Baltruschat ChEMBL | 2 » 1 |