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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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8
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Topological polar surface area
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93.48
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Molecular weight
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456.14
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XLogP
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4.35
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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(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C)O)CC(=O)[O-]
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Isomeric SMILES
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O[C@H](CC(/C=C/c1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C)O)CC(=O)[O-]
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InChI
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InChI=1S/C25H25ClFNO4/c1-14(2)25-20(9-8-18(29)12-19(30)13-23(31)32)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29-30H,12-13H2,1-2H3,(H,31,32)/p-1/b9-8+/t18?,19-/m1/s1
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InChI Key
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FMCKOMPEFSASBD-FLRXWSLESA-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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