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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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0
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Rotatable bonds
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7
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Topological polar surface area
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24.19
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Molecular weight
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309.2
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XLogP
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5.25
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No. Lipinski's rules broken
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1
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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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CC(=O)CCC[n+]1ccc(cc1)C=Cc1ccc(cc1)N(C)C
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Isomeric SMILES
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CC(=O)CCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C
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InChI
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InChI=1S/C20H25N2O/c1-17(23)5-4-14-22-15-12-19(13-16-22)7-6-18-8-10-20(11-9-18)21(2)3/h6-13,15-16H,4-5,14H2,1-3H3/q+1
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InChI Key
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FEDCZUMZENXUPU-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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