Molecule ID: mol621

SMILES: Cc1ccc(C(=O)N2C[C@H]3CNC[C@@H](C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2

InChI: InChI=1S/C26H35N3O3/c1-16-2-3-20(25(31)29-14-21-12-27-13-22(15-29)32-21)7-23(16)28-24(30)11-26-8-17-4-18(9-26)6-19(5-17)10-26/h2-3,7,17-19,21-22,27H,4-6,8-15H2,1H3,(H,28,30)/t17?,18?,19?,21-,22+,26?

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
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Charge States and Microspecies Visualization