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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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1
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Rotatable bonds
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5
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Topological polar surface area
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28.26
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Molecular weight
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294.17
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XLogP
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3.91
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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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COc1ccc2c(c1)c(CCN(C)C)c([nH]2)c1ccccc1
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Isomeric SMILES
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COc1ccc2c(c1)c(CCN(C)C)c([nH]2)c1ccccc1
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InChI
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InChI=1S/C19H22N2O/c1-21(2)12-11-16-17-13-15(22-3)9-10-18(17)20-19(16)14-7-5-4-6-8-14/h4-10,13,20H,11-12H2,1-3H3
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InChI Key
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VSGPGYWZVPDDSK-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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