Molecule ID: mol18565
SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChI: InChI=1S/C34H35N3O11/c1-15-28(39)19(35)11-23(47-15)48-21-13-34(45,22(14-38)36-37-33(44)16-7-4-3-5-8-16)12-18-25(21)32(43)27-26(30(18)41)29(40)17-9-6-10-20(46-2)24(17)31(27)42/h3-10,15,19,21,23,28,38-39,41,43,45H,11-14,35H2,1-2H3,(H,37,44)/b36-22+/t15-,19-,21-,23-,28+,34-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.19 | Baltruschat ChEMBL | 2 » 1 |