Molecule ID: mol19996

SMILES: CC(C)c1cccc(CN[C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1

InChI: InChI=1S/C22H28BrNO3/c1-14(2)17-5-3-4-16(9-17)11-24-20-13-27-12-18(22(20)26)8-15-6-7-21(25)19(23)10-15/h3-7,9-10,14,18,20,22,24-26H,8,11-13H2,1-2H3/t18-,20+,22+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.10 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization