Molecule ID: mol20696

SMILES: CN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1

InChI: InChI=1S/C26H31FN6/c1-31(16-20-5-3-2-4-6-20)23-9-11-32(12-10-23)17-22(27)13-21-15-28-26-8-7-24(14-25(21)26)33-18-29-30-19-33/h2-8,14-15,18-19,22-23,28H,9-13,16-17H2,1H3

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.50 OCHEM 1 » 0
8.50 Baltruschat ChEMBL 1 » 0
8.50 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization