Synonyms: (+)S14297
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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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0
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Rotatable bonds
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5
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Topological polar surface area
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12.47
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Molecular weight
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273.21
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XLogP
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3.5
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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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CCCN(C1CCc2c(C1)cc1c(c2)CCO1)CCC
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Isomeric SMILES
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CCCN(C1CCc2c(C1)cc1c(c2)CCO1)CCC
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InChI
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InChI=1S/C18H27NO/c1-3-8-19(9-4-2)17-6-5-14-11-15-7-10-20-18(15)13-16(14)12-17/h11,13,17H,3-10,12H2,1-2H3
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InChI Key
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IJICKINLCUKIHY-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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