Molecule ID: mol29965

SMILES: O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1

InChI: InChI=1S/C16H11N3O6S/c20-15-12(19-18-10-5-3-9(4-6-10)16(21)22)8-13(26(23,24)25)11-2-1-7-17-14(11)15/h1-8,20H,(H,21,22)(H,23,24,25)/b19-18+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization