Molecule ID: mol19043

SMILES: CCO/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

InChI: InChI=1S/C23H21N7O8S2/c1-2-38-29-14(12-8-40-23(25)27-12)19(34)28-15-20(35)30-16(22(36)37)11(7-39-21(15)30)6-26-18(33)9-3-10(5-24)17(32)13(31)4-9/h3-4,8,15,21,31-32H,2,6-7H2,1H3,(H2,25,27)(H,26,33)(H,28,34)(H,36,37)/b29-14-/t15-,21-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization