Molecule ID: mol22595

SMILES: O=C(O)CC(Br)C(=O)O

InChI: InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.55 AttenGpKa training set 0 » -1
2.69 QSARToolbox 0 » -1
2.70 OCHEM 0 » -1
4.41 AttenGpKa training set -1 » -2
4.60 OCHEM -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization