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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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2
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Rotatable bonds
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9
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Topological polar surface area
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85.52
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Molecular weight
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376.19
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XLogP
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2.7
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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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OC(CC(CC(=O)[O-])O)CCc1c(C)n(cc1c1ccc(cc1)F)C(C)C
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Isomeric SMILES
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O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C)n(cc1c1ccc(cc1)F)C(C)C
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InChI
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InChI=1S/C21H28FNO4/c1-13(2)23-12-20(15-4-6-16(22)7-5-15)19(14(23)3)9-8-17(24)10-18(25)11-21(26)27/h4-7,12-13,17-18,24-25H,8-11H2,1-3H3,(H,26,27)/p-1/t17-,18-/m1/s1
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InChI Key
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LJBGBXVAGFAMLZ-QZTJIDSGSA-M
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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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