Molecule ID: mol17085

SMILES: CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N

InChI: InChI=1S/C21H24N4/c1-15-20(22)25-21(24-15,18-9-3-2-4-10-18)19-11-5-7-16(13-19)17-8-6-12-23-14-17/h5-8,11-14,18H,2-4,9-10H2,1H3,(H2,22,25)

Experimental Macro pKa Values

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