Molecule ID: mol20923

SMILES: N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1

InChI: InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.34 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization