Molecule ID: mol36702
SMILES: COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NC2OC(CC(=O)O)C(O)C(O)C2O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
InChI: InChI=1S/C36H50N6O12S/c1-18-14-25(53-4)19(2)20(3)32(18)55(51,52)41-23(16-27(43)40-35-31(48)30(47)29(46)26(54-35)17-28(44)45)34(49)39-24(36(50)42-12-6-5-7-13-42)15-21-8-10-22(11-9-21)33(37)38/h8-11,14,23-24,26,29-31,35,41,46-48H,5-7,12-13,15-17H2,1-4H3,(H3,37,38)(H,39,49)(H,40,43)(H,44,45)/t23-,24+,26?,29?,30?,31?,35?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.20 | QSARToolbox | -1 » -2 |