Molecule ID: mol12307

SMILES: O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O

InChI: InChI=1S/C23H14N6O15S2/c30-20-13(7-10(28(35)36)8-14(20)29(37)38)25-27-19-16(46(42,43)44)6-9-5-15(45(39,40)41)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33)34/h1-8,30-32H,(H,33,34)(H,39,40,41)(H,42,43,44)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.79 IUPAC digitized pKa -1 » -2
8.80 IUPAC digitized pKa -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization