Molecule ID: mol17081

SMILES: CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1

InChI: InChI=1S/C21H20N4O/c1-3-4-14-9-15(12-23-11-14)18-10-17(7-8-19(18)26)21(16-5-6-16)24-13(2)20(22)25-21/h7-12,16,26H,5-6H2,1-2H3,(H2,22,25)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization