Molecule ID: mol31029

SMILES: O=S(=O)(O)c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1

InChI: InChI=1S/C16H12N2O10S3/c19-16-14(31(26,27)28)8-9-7-12(30(23,24)25)5-6-13(9)15(16)18-17-10-1-3-11(4-2-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b18-17+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
10.36 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization