Synonyms: α-fluoromethylhistidine | α-FMH | alpha-FMH
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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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3
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Rotatable bonds
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4
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Topological polar surface area
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92
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Molecular weight
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187.08
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XLogP
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-3.11
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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)(CF)Cc1cnc[nH]1
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Isomeric SMILES
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NC(C(=O)O)(CF)Cc1cnc[nH]1
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InChI
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InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)
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InChI Key
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AJFGLTPLWPTALJ-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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