Molecule ID: mol12132

SMILES: Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1

InChI: InChI=1S/C16H13N3O8S2/c17-9-1-4-12(13(20)7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/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
7.28 IUPAC digitized pKa -2 » -3
12.51 IUPAC digitized pKa -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization