Molecule ID: mol19070

SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1

InChI: InChI=1S/C22H20Cl2N6O8S2/c1-2-38-29-12(10-6-40-22(25)27-10)18(34)28-13-19(35)30-14(21(36)37)7(5-39-20(13)30)4-26-17(33)8-3-9(23)15(31)16(32)11(8)24/h3,6,13,20,31-32H,2,4-5H2,1H3,(H2,25,27)(H,26,33)(H,28,34)(H,36,37)/b29-12-/t13-,20-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.90 OCHEM -1 » -2
6.90 Baltruschat ChEMBL -1 » -2
6.90 QSARToolbox -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization