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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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4
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Topological polar surface area
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38.77
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Molecular weight
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285.14
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XLogP
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2.89
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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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O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2
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Isomeric SMILES
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O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2
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InChI
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InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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InChI Key
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MXXWOMGUGJBKIW-YPCIICBESA-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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