Molecule ID: mol20690

SMILES: CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N

InChI: InChI=1S/C21H21N5O2/c1-13(2)27-20-17(11-22)10-18(12-24-20)21-25-19(26-28-21)16-4-3-14-5-7-23-8-6-15(14)9-16/h3-4,9-10,12-13,23H,5-8H2,1-2H3

Experimental Macro pKa Values

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