Molecule ID: mol19073

SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O

InChI: InChI=1S/C24H23ClN6O10S2/c1-24(2,22(39)40)41-30-13(10-7-43-23(26)28-10)18(35)29-14-19(36)31-15(21(37)38)8(6-42-20(14)31)5-27-17(34)9-3-4-11(32)16(33)12(9)25/h3-4,7,14,20,32-33H,5-6H2,1-2H3,(H2,26,28)(H,27,34)(H,29,35)(H,37,38)(H,39,40)/b30-13-/t14-,20-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization