Molecule ID: mol32146

SMILES: CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1)C(=O)c1cc(O)c(O)c(Cl)c1

InChI: InChI=1S/C26H27ClN6O10S2/c1-4-32(20(37)10-5-12(27)18(35)14(34)6-10)7-11-8-44-22-16(21(38)33(22)17(11)23(39)40)30-19(36)15(13-9-45-25(28)29-13)31-43-26(2,3)24(41)42/h5-6,9,16,22,34-35H,4,7-8H2,1-3H3,(H2,28,29)(H,30,36)(H,39,40)(H,41,42)/b31-15-/t16-,22?/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization