Molecule ID: mol29966

SMILES: O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O

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

Charge States and Microspecies Visualization