Molecule ID: mol19052

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

InChI: InChI=1S/C24H23N7O12S2/c1-24(2,22(39)40)43-29-13(10-7-45-23(25)27-10)18(35)28-14-19(36)30-15(21(37)38)9(6-44-20(14)30)5-26-17(34)8-3-11(31(41)42)16(33)12(32)4-8/h3-4,7,14,20,32-33H,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
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