Synonyms: TC2559
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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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34.15
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Molecular weight
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206.14
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XLogP
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1.38
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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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CNCCC=Cc1cncc(c1)OCC
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Isomeric SMILES
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CNCC/C=C/c1cncc(c1)OCC
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InChI
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InChI=1S/C12H18N2O/c1-3-15-12-8-11(9-14-10-12)6-4-5-7-13-2/h4,6,8-10,13H,3,5,7H2,1-2H3/b6-4+
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InChI Key
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HFZDMKMXPGRKCK-GQCTYLIASA-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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