Molecule ID: mol12290

SMILES: O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1

InChI: InChI=1S/C22H15N5O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(30)31)10-17(43(38,39)40)20(22(18)29)26-24-13-3-7-15(8-4-13)41(32,33)34/h1-10,28-29H,(H,32,33,34)(H,35,36,37)(H,38,39,40)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization