Comment: A component of the approved drug propranolol. Propranolol is a racemic mixture of two enantiomers (+)-propranolol, and (-)-propranolol. Some of the database entries linked to from this page may refer to the mixture and do not specify stereochemistry in the images of the structue shown.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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2
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Rotatable bonds
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6
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Topological polar surface area
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41.49
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Molecular weight
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259.16
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XLogP
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3.03
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC(COc1cccc2c1cccc2)CNC(C)C
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Isomeric SMILES
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O[C@H](COc1cccc2c1cccc2)CNC(C)C
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InChI
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InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
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InChI Key
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AQHHHDLHHXJYJD-AWEZNQCLSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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