Molecule ID: mol20885

SMILES: Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2

InChI: InChI=1S/C36H36F3N5O3/c1-20-16-25-9-11-30(41-28-10-8-24(18-21(28)2)22-12-14-43(15-13-22)34(45)23-6-7-23)32(25)26(17-20)29-4-3-5-31(42-29)44-33(36(37,38)39)27(19-40-44)35(46)47/h3-5,8,10,16-19,22-23,30,41H,6-7,9,11-15H2,1-2H3,(H,46,47)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.10 Baltruschat ChEMBL 3 » 2
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Charge States and Microspecies Visualization