Molecule ID: mol12146

SMILES: O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1

InChI: InChI=1S/C16H11ClN2O11S3/c17-8-5-11(15(20)13(6-8)33(28,29)30)18-19-14-10-2-1-9(31(22,23)24)3-7(10)4-12(16(14)21)32(25,26)27/h1-6,20-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.62 IUPAC digitized pKa -3 » -4
12.45 IUPAC digitized pKa -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization