Molecule ID: mol23307

SMILES: O=C(O)CCC[n+]1ccccc1

InChI: InChI=1S/C9H11NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2/p+1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.94 AttenGpKa training set 1 » 0
3.94 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization