Molecule ID: mol6410

SMILES: COc1nccc(N)c1N

InChI: InChI=1S/C6H9N3O/c1-10-6-5(8)4(7)2-3-9-6/h2-3H,8H2,1H3,(H2,7,9)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
1.60 QSARToolbox 2 » 1
5.68 QSARToolbox 1 » 0
5.68 IUPAC digitized pKa 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization