Molecule ID: mol1165

SMILES: COc1ccc(CN)cc1OC

InChI: InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.39 IUPAC digitized pKa 1 » 0
9.39 Datawarrior 1 » 0
9.39 OCHEM 1 » 0
9.39 Hunt 1 » 0
9.39 OCHEM 1 » 0
9.39 AttenGpKa training set 1 » 0
9.39 OCHEM 1 » 0
9.39 QSARToolbox 1 » 0
9.39 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization