Molecule ID: mol4443

SMILES: COc1ccnc2ccccc12

InChI: InChI=1S/C10H9NO/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization