Molecule ID: mol12328

SMILES: O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1

InChI: InChI=1S/C26H18N4O9S2/c31-22-9-5-14-3-1-2-4-18(14)24(22)29-27-20-12-17(41(37,38)39)13-21(26(20)33)28-30-25-19-8-7-16(40(34,35)36)11-15(19)6-10-23(25)32/h1-13,31-33H,(H,34,35,36)(H,37,38,39)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.79 IUPAC digitized pKa -1 » -2
12.80 IUPAC digitized pKa -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization