Molecule ID: mol19065

SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O

InChI: InChI=1S/C24H22BrN5O9S2/c1-24(2,22(37)38)39-29-14(12-8-41-23(26)27-12)18(33)28-15-19(34)30-16(21(35)36)10(7-40-20(15)30)4-3-9-5-11(25)17(32)13(31)6-9/h3-6,8,15,20,31-32H,7H2,1-2H3,(H2,26,27)(H,28,33)(H,35,36)(H,37,38)/b4-3+,29-14-/t15-,20-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization