Synonyms: emonapride | YM 09151-2 | YM-09151-2
Comment: The INN-assigned structure nemonapride is a racemic mixture of two enantiomers. The structure shown here does not specify stereochemistry and represents the mixture.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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2
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Rotatable bonds
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7
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Topological polar surface area
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53.6
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Molecular weight
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387.17
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XLogP
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3.82
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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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COc1cc(NC)c(cc1C(=O)NC1CCN(C1C)Cc1ccccc1)Cl
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Isomeric SMILES
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COc1cc(NC)c(cc1C(=O)NC1CCN(C1C)Cc1ccccc1)Cl
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InChI
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InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)
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InChI Key
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KRVOJOCLBAAKSJ-UHFFFAOYSA-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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