Molecule ID: mol20008

SMILES: CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1

InChI: InChI=1S/C22H23BrN4O2/c1-3-27(4-2)11-12-29-26-20-16-7-5-6-8-17(16)24-21(20)19-15-10-9-14(23)13-18(15)25-22(19)28/h5-10,13,24H,3-4,11-12H2,1-2H3,(H,25,28)/b21-19-,26-20+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization