Molecule ID: mol19049

SMILES: CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(C#N)c1

InChI: InChI=1S/C27H27N7O10S2/c1-4-33(21(38)11-5-12(7-28)19(36)15(35)6-11)8-13-9-45-23-17(22(39)34(23)18(13)24(40)41)31-20(37)16(14-10-46-26(29)30-14)32-44-27(2,3)25(42)43/h5-6,10,17,23,35-36H,4,8-9H2,1-3H3,(H2,29,30)(H,31,37)(H,40,41)(H,42,43)/b32-16-/t17-,23-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.80 OCHEM -2 » -3
5.80 Baltruschat ChEMBL -2 » -3
5.80 QSARToolbox -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization