Molecule ID: mol12495

SMILES: NCC/C=C/C(=O)O

InChI: InChI=1S/C5H9NO2/c6-4-2-1-3-5(7)8/h1,3H,2,4,6H2,(H,7,8)/b3-1+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.83 QSARToolbox 1 » 0
3.83 Datawarrior 1 » 0
9.95 Datawarrior 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization