Molecule ID: euroSAMPL-31

SMILES: O=C(O)CN1C(=O)COc2ccccc21

InChI: InChI=1S/C10H9NO4/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.87 euroSAMPL1 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization