Synonyms: 9-nitrooleate
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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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16
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Topological polar surface area
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80.44
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Molecular weight
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327.24
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XLogP
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7.02
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No. Lipinski's rules broken
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2
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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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CCCCCCCCC=C([N+](=O)[O-])CCCCCCCC(=O)O
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Isomeric SMILES
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CCCCCCCC/C=C(/[N+](=O)[O-])\CCCCCCCC(=O)O
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InChI
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InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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InChI Key
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CQOAKBVRRVHWKV-SAPNQHFASA-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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