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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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8
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Topological polar surface area
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51.22
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Molecular weight
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398.18
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XLogP
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5.21
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No. Lipinski's rules broken
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1
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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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O=C(OC(C)(C)C)NCC(c1cc(F)ccc1F)Cc1cnc2c(c1)cccc2
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Isomeric SMILES
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O=C(OC(C)(C)C)NC[C@H](c1cc(F)ccc1F)Cc1cnc2c(c1)cccc2
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InChI
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InChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1
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InChI Key
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IRFHMTUHTBSEBK-QGZVFWFLSA-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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