Molecule ID: mol12136

SMILES: O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1

InChI: InChI=1S/C16H10ClN3O10S2/c17-11-5-8(20(23)24)6-12(15(11)21)18-19-14-10-2-1-9(31(25,26)27)3-7(10)4-13(16(14)22)32(28,29)30/h1-6,21-22H,(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
3.62 IUPAC digitized pKa -2 » -3
11.77 IUPAC digitized pKa -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization