Molecule ID: mol12298

SMILES: O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1

InChI: InChI=1S/C22H15AsN6O16S2/c30-20-13(7-10(28(36)37)8-14(20)29(38)39)25-27-19-16(47(43,44)45)6-9-5-15(46(40,41)42)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33,34)35/h1-8,30-32H,(H2,33,34,35)(H,40,41,42)(H,43,44,45)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.02 IUPAC digitized pKa -1 » -2
12.00 IUPAC digitized pKa -5 » -6
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization