Molecule ID: mol19059

SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1

InChI: InChI=1S/C22H22N6O8S2/c1-2-36-27-14(11-8-38-22(23)25-11)18(32)26-15-19(33)28-16(21(34)35)10(7-37-20(15)28)6-24-17(31)9-3-4-12(29)13(30)5-9/h3-5,8,15,20,29-30H,2,6-7H2,1H3,(H2,23,25)(H,24,31)(H,26,32)(H,34,35)/b27-14-/t15-,20-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization