Molecule ID: mol25038

SMILES: O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1

InChI: InChI=1S/C24H16N4O10S/c29-22-15(5-4-13-2-1-3-17(10-13)39(36,37)38)7-6-14-8-9-18(24(31)21(14)22)25-26-19-11-16(27(32)33)12-20(23(19)30)28(34)35/h1-12,29-31H,(H,36,37,38)/b5-4+,26-25+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.19 AttenGpKa training set 0 » -1
8.90 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization