Molecule ID: mol1044

SMILES: CCOC(=O)c1ccccc1N

InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.18 IUPAC digitized pKa 1 » 0
2.18 Organic Oxygen Acids and Nitrogen Bases 1 » 0
2.18 OCHEM 1 » 0
2.18 OCHEM 1 » 0
2.18 Hunt 1 » 0
2.18 OCHEM 1 » 0
2.18 OCHEM 1 » 0
2.18 QSARToolbox 1 » 0
2.23 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization