Molecule ID: mol16113

SMILES: CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1

InChI: InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.00 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization