Synonyms: (1,2,5,6-tetrahydropyridine-4-yl)methylphosphinic acid
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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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1
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Rotatable bonds
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1
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Topological polar surface area
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66.55
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Molecular weight
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161.06
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XLogP
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-0.72
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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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[O-]P(=O)(C1=CC[NH2+]CC1)C
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Isomeric SMILES
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[O-]P(=O)(C1=CC[NH2+]CC1)C
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InChI
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InChI=1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)
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InChI Key
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MFUKVPOVVKKLRQ-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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