Molecule ID: mol12285

SMILES: O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1

InChI: InChI=1S/C22H12N8O18S2/c31-19-10(3-8(27(35)36)5-12(19)29(39)40)23-25-17-14(49(43,44)45)1-7-2-15(50(46,47)48)18(22(34)16(7)21(17)33)26-24-11-4-9(28(37)38)6-13(20(11)32)30(41)42/h1-6,31-34H,(H,43,44,45)(H,46,47,48)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.55 IUPAC digitized pKa 0 » -1
10.20 IUPAC digitized pKa -5 » -6
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization