Molecule ID: mol17082

SMILES: CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(N)=N3)c2)c1

InChI: InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.80 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization