Molecule ID: mol12101

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

InChI: InChI=1S/C16H10N4O12S2/c21-15-11(5-8(19(23)24)6-12(15)20(25)26)17-18-14-10-2-1-9(33(27,28)29)3-7(10)4-13(16(14)22)34(30,31)32/h1-6,21-22H,(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
2.02 IUPAC digitized pKa -1 » -2
12.20 IUPAC digitized pKa -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization