Molecule ID: mol30063

SMILES: O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21

InChI: InChI=1S/C22H20BrFN2O2/c23-15-7-5-14(6-8-15)20-19-18(17-2-1-11-25(17)20)21(27)26(22(19)28)12-13-3-9-16(24)10-4-13/h3-10,17-20H,1-2,11-12H2/t17-,18-,19-,20-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.20 AttenGpKa training set 1 » 0
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Charge States and Microspecies Visualization