Molecule ID: mol17083

SMILES: COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1

InChI: InChI=1S/C24H28N4O2/c1-16-23(25)27-24(26-16,20-10-12-28(13-11-20)17(2)29)21-8-4-6-18(14-21)19-7-5-9-22(15-19)30-3/h4-9,14-15,20H,10-13H2,1-3H3,(H2,25,27)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization