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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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8
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Topological polar surface area
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85
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Molecular weight
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408.16
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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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OC(CC(C=Cc1c(cn(c1C)c1ccccc1)c1ccc(cc1)F)O)CC(=O)[O-]
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Isomeric SMILES
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O[C@H](C[C@@H](/C=C/c1c(cn(c1C)c1ccccc1)c1ccc(cc1)F)O)CC(=O)[O-]
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InChI
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InChI=1S/C24H24FNO4/c1-16-22(12-11-20(27)13-21(28)14-24(29)30)23(17-7-9-18(25)10-8-17)15-26(16)19-5-3-2-4-6-19/h2-12,15,20-21,27-28H,13-14H2,1H3,(H,29,30)/p-1/b12-11+/t20-,21-/m1/s1
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InChI Key
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FQMQFMROIGKGDU-LKWCPCFXSA-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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