Molecule ID: mol18561
SMILES: COc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1
InChI: InChI=1S/C35H37N3O11/c1-15-29(39)21(36)12-24(48-15)49-23-14-35(45,16(2)37-38-34(44)17-8-10-18(46-3)11-9-17)13-20-26(23)33(43)28-27(31(20)41)30(40)19-6-5-7-22(47-4)25(19)32(28)42/h5-11,15,21,23-24,29,39,41,43,45H,12-14,36H2,1-4H3,(H,38,44)/b37-16+/t15-,21-,23-,24-,29+,35-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.47 | Baltruschat ChEMBL | 2 » 1 |