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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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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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93.48
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Molecular weight
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428.22
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XLogP
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3.43
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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(nc(cc1c1ccc(cc1)F)C(C)(C)C)C(C)C)O)CC(=O)[O-]
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Isomeric SMILES
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O[C@H](CC(/C=C/c1c(nc(cc1c1ccc(cc1)F)C(C)(C)C)C(C)C)O)CC(=O)[O-]
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InChI
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InChI=1S/C25H32FNO4/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31)/p-1/b11-10+/t18?,19-/m1/s1
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InChI Key
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SRKGZXIJDGWVAI-GVAVTCRGSA-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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