Molecule ID: mol6392

SMILES: COc1cncc(Br)c1

InChI: InChI=1S/C6H6BrNO/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization