Molecule ID: mol20288
SMILES: COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2
InChI: InChI=1S/C35H44F3N3O4/c1-34(2,3)27-11-8-10-25(19-27)32(35(36,37)38)40-21-31(42)30-18-23-9-7-12-29(17-23)45-14-6-5-13-39-28-16-24(22-44-4)15-26(20-28)33(43)41-30/h7-12,15-17,19-20,30-32,39-40,42H,5-6,13-14,18,21-22H2,1-4H3,(H,41,43)/t30-,31+,32?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.80 | Baltruschat ChEMBL | 2 » 1 |