Molecule ID: mol25000

SMILES: CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1

InChI: InChI=1S/C18H17N3O4S/c1-21(2)13-9-7-12(8-10-13)19-20-16-11-17(26(23,24)25)14-5-3-4-6-15(14)18(16)22/h3-11,22H,1-2H3,(H,23,24,25)/b20-19+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
-4.17 AttenGpKa training set 3 » 2
3.80 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization