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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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3
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Rotatable bonds
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9
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Topological polar surface area
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82.17
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Molecular weight
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437.2
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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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OC(CC(C=Cc1c(cn(c1C(C)C)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(C)C)c1ccccc1)c1ccc(cc1)F)O)CC(=O)O
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InChI
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InChI=1S/C26H28FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h3-13,16-17,21-22,29-30H,14-15H2,1-2H3,(H,31,32)/b13-12+/t21-,22-/m1/s1
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InChI Key
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VAVHMEQFYYBAPR-ITWZMISCSA-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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