Molecule ID: mol37838
SMILES: COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1
InChI: InChI=1S/C36H38BrN5O10S2/c1-35(2,3)51-33(48)36(4,5)52-41-25(23-17-54-34(38)39-23)29(45)40-26-30(46)42-27(32(47)50-15-18-8-11-21(49-6)12-9-18)20(16-53-31(26)42)10-7-19-13-22(37)28(44)24(43)14-19/h7-14,17,26,31,43-44H,15-16H2,1-6H3,(H2,38,39)(H,40,45)/b10-7?,41-25-/t26-,31-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.70 | QSARToolbox | 0 » -1 |