Molecule ID: mol31004

SMILES: O=C(O)c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)ccc1O

InChI: InChI=1S/C19H14N4O6S/c24-18-10-7-15(11-17(18)19(25)26)23-22-13-3-1-12(2-4-13)20-21-14-5-8-16(9-6-14)30(27,28)29/h1-11,24H,(H,25,26)(H,27,28,29)/b21-20+,23-22+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization