Synonyms: VUF-5207 | VUF5207
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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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6
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Topological polar surface area
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31.92
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Molecular weight
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181.16
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XLogP
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0.95
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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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CN(CCCCCc1[nH]cnc1)C
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Isomeric SMILES
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CN(CCCCCc1[nH]cnc1)C
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InChI
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InChI=1S/C10H19N3/c1-13(2)7-5-3-4-6-10-8-11-9-12-10/h8-9H,3-7H2,1-2H3,(H,11,12)
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InChI Key
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MVHBNHUOEFGIBK-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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