Molecule ID: mol30090

SMILES: O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12

InChI: InChI=1S/C19H13N3O7S2/c23-19-15(10-17(31(27,28)29)13-6-3-9-20-18(13)19)22-21-14-7-8-16(30(24,25)26)12-5-2-1-4-11(12)14/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-1.37 AttenGpKa training set 2 » 1
0.08 AttenGpKa training set 1 » 0
2.94 AttenGpKa training set 0 » -1
6.98 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization