Molecule ID: mol12111

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

InChI: InChI=1S/C16H11N3O13S3/c20-15-11(5-8(19(22)23)6-13(15)35(30,31)32)17-18-14-10-2-1-9(33(24,25)26)3-7(10)4-12(16(14)21)34(27,28)29/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.29 IUPAC digitized pKa -2 » -3
11.91 IUPAC digitized pKa -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization