Molecule ID: mol18251

SMILES: COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C

InChI: InChI=1S/C35H38ClF2N3O3/c1-21-24(6-3-7-31(21)43-2)20-41(26-12-13-26)35(42)32-27(17-25-18-39-19-30(32)40-25)23-10-8-22(9-11-23)5-4-16-44-34-29(38)15-14-28(37)33(34)36/h3,6-11,14-15,25-26,30,39-40H,4-5,12-13,16-20H2,1-2H3/t25-,30+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.60 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization