Molecule ID: mol19062

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(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O

InChI: InChI=1S/C25H23N7O10S2/c1-25(2,23(40)41)42-31-14(12-8-44-24(27)29-12)19(36)30-15-20(37)32-16(22(38)39)11(7-43-21(15)32)6-28-18(35)9-3-10(5-26)17(34)13(33)4-9/h3-4,8,15,21,33-34H,6-7H2,1-2H3,(H2,27,29)(H,28,35)(H,30,36)(H,38,39)(H,40,41)/b31-14-/t15-,21-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization