Molecule ID: mol31020

SMILES: O=C(O)c1nn(-c2ccc(S(=O)OO)cc2)c(O)c1/N=N/c1ccc(S(=O)OO)cc1

InChI: InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(26)28-24)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27)29-25/h1-8,21,24-25H,(H,22,23)/b18-17+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization