Molecule ID: mol12288

SMILES: O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1

InChI: InChI=1S/C22H14N6O16S3/c29-20-13(7-11(27(32)33)8-14(20)28(34)35)24-26-19-16(47(42,43)44)5-9-4-15(46(39,40)41)18(21(30)17(9)22(19)31)25-23-10-2-1-3-12(6-10)45(36,37)38/h1-8,29-31H,(H,36,37,38)(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
2.19 IUPAC digitized pKa -2 » -3
8.90 IUPAC digitized pKa -4 » -5
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization