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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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7
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Topological polar surface area
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64.35
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Molecular weight
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436.22
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XLogP
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4.89
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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)Cc2ccccc2)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)Cc2ccccc2)C(C)C)OC(=O)C1
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InChI
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InChI=1S/C26H29FN2O3/c1-17(2)25-23(13-12-22-14-21(30)15-24(31)32-22)26(19-8-10-20(27)11-9-19)29(28-25)16-18-6-4-3-5-7-18/h3-11,17,21-22,30H,12-16H2,1-2H3/t21-,22-/m0/s1
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InChI Key
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SFTVYVGIXNZCEX-VXKWHMMOSA-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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