Molecule ID: mol18559
SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(O)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChI: InChI=1S/C34H35N3O11/c1-14-28(39)20(35)11-23(47-14)48-22-13-34(45,15(2)36-37-33(44)16-7-9-17(38)10-8-16)12-19-25(22)32(43)27-26(30(19)41)29(40)18-5-4-6-21(46-3)24(18)31(27)42/h4-10,14,20,22-23,28,38-39,41,43,45H,11-13,35H2,1-3H3,(H,37,44)/b36-15+/t14-,20-,22-,23-,28+,34-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.52 | Baltruschat ChEMBL | 2 » 1 |