Molecule ID: mol17805

SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1

InChI: InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.10 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization