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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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1
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Rotatable bonds
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5
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Topological polar surface area
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72.31
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Molecular weight
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398.2
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XLogP
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3.58
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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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OC1CC(C=Cc2c(nc(nc2c2ccc(cc2)F)C(C)C)C(C)C)OC(=O)C1
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Isomeric SMILES
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O[C@@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)C(C)C)C(C)C)OC(=O)C1
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InChI
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InChI=1S/C23H27FN2O3/c1-13(2)21-19(10-9-18-11-17(27)12-20(28)29-18)22(26-23(25-21)14(3)4)15-5-7-16(24)8-6-15/h5-10,13-14,17-18,27H,11-12H2,1-4H3/b10-9+/t17-,18-/m1/s1
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InChI Key
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UTOIEVWJKDLJGE-AQRBRUGDSA-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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