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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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1
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Rotatable bonds
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6
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Topological polar surface area
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63.83
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Molecular weight
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440.19
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XLogP
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4.91
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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(CCc2c(nn(c2c2ccc(cc2)F)c2ccc(cc2)F)C(C)C)OC(=O)C1
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Isomeric SMILES
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O[C@H]1C[C@H](CCc2c(nn(c2c2ccc(cc2)F)c2ccc(cc2)F)C(C)C)OC(=O)C1
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InChI
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InChI=1S/C25H26F2N2O3/c1-15(2)24-22(12-11-21-13-20(30)14-23(31)32-21)25(16-3-5-17(26)6-4-16)29(28-24)19-9-7-18(27)8-10-19/h3-10,15,20-21,30H,11-14H2,1-2H3/t20-,21-/m0/s1
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InChI Key
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CJOOCCJIHMSWOT-SFTDATJTSA-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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