Synonyms: 1,3-diallyl-8-cyclohexylxanthine
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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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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72.68
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Molecular weight
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314.17
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XLogP
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4.53
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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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C=CCn1c2nc([nH]c2c(=O)n(c1=O)CC=C)C1CCCCC1
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Isomeric SMILES
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C=CCn1c2nc([nH]c2c(=O)n(c1=O)CC=C)C1CCCCC1
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InChI
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InChI=1S/C17H22N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h3-4,12H,1-2,5-11H2,(H,18,19)
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InChI Key
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JPIQZRAYPNKFEI-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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