Molecule ID: mol21236

SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1Br

InChI: InChI=1S/C20H14BrN5O/c1-12-7-15(10-23)8-13(2)18(12)27-19-17(21)11-24-20(26-19)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H,24,25,26)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.70 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization