Molecule ID: mol19046

SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1

InChI: InChI=1S/C22H21BrN6O8S2/c1-2-37-28-14(11-7-39-22(24)26-11)18(33)27-15-19(34)29-16(21(35)36)8(6-38-20(15)29)5-25-17(32)9-3-12(30)13(31)4-10(9)23/h3-4,7,15,20,30-31H,2,5-6H2,1H3,(H2,24,26)(H,25,32)(H,27,33)(H,35,36)/b28-14-/t15-,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