Synonyms: (S)-2-Allylglycine | L-Allylglycine
Comment: A glutamate decarboxylase inhibitor that blocks GABA biosynthesis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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2
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Rotatable bonds
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3
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Topological polar surface area
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63.32
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Molecular weight
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115.06
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XLogP
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-2.26
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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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NC(C(=O)O)CC=C
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Isomeric SMILES
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N[C@H](C(=O)O)CC=C
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InChI
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InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
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InChI Key
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WNNNWFKQCKFSDK-BYPYZUCNSA-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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