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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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3
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Rotatable bonds
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14
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Topological polar surface area
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138.41
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Molecular weight
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596.26
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XLogP
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5.23
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No. Lipinski's rules broken
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2
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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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N#Cc1ccc(cc1)CNC(=O)c1c(c2ccccc2)c(c(n1C(C)C)CCC(CC(CC(=O)[O-])O)O)c1ccc(cc1)F
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Isomeric SMILES
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N#Cc1ccc(cc1)CNC(=O)c1c(c2ccccc2)c(c(n1C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F
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InChI
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InChI=1S/C35H36FN3O5/c1-22(2)39-30(17-16-28(40)18-29(41)19-31(42)43)32(26-12-14-27(36)15-13-26)33(25-6-4-3-5-7-25)34(39)35(44)38-21-24-10-8-23(20-37)9-11-24/h3-15,22,28-29,40-41H,16-19,21H2,1-2H3,(H,38,44)(H,42,43)/p-1/t28-,29-/m1/s1
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InChI Key
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LRCUHVRZXKUPFJ-FQLXRVMXSA-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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