Molecule ID: mol12130

SMILES: Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12

InChI: InChI=1S/C16H13N3O8S2/c17-15-13(29(25,26)27)7-12(28(22,23)24)8-5-6-10(16(21)14(8)15)19-18-9-3-1-2-4-11(9)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.40 IUPAC digitized pKa -2 » -3
11.60 IUPAC digitized pKa -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization