Molecule ID: mol4039

SMILES: COc1cccnn1

InChI: InChI=1S/C5H6N2O/c1-8-5-3-2-4-6-7-5/h2-4H,1H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization