Molecule ID: mol29964

SMILES: O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1

InChI: InChI=1S/C16H11N3O6S/c20-15-12(19-18-10-4-1-3-9(7-10)16(21)22)8-13(26(23,24)25)11-5-2-6-17-14(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
2.34 AttenGpKa training set 1 » 0
3.27 AttenGpKa training set 0 » -1
7.52 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization