Molecule ID: mol19066

SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O

InChI: InChI=1S/C24H24N6O11S2/c1-24(2,22(39)40)41-29-13(10-7-43-23(25)27-10)18(35)28-14-19(36)30-15(21(37)38)9(6-42-20(14)30)5-26-17(34)8-3-11(31)16(33)12(32)4-8/h3-4,7,14,20,31-33H,5-6H2,1-2H3,(H2,25,27)(H,26,34)(H,28,35)(H,37,38)(H,39,40)/b29-13-/t14-,20-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.35 OCHEM -3 » -4
8.35 Baltruschat ChEMBL -3 » -4
8.35 QSARToolbox -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization