Synonyms: 2r4f
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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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2
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Rotatable bonds
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13
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Topological polar surface area
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118.2
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Molecular weight
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524.26
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XLogP
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3.67
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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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OC(CC(CC(=O)[O-])O)CCc1c(C(C)C)c(nn1c1ccc(cc1)F)C(=O)N(C(c1ccccc1)C)C
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Isomeric SMILES
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O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C(C)C)c(nn1c1ccc(cc1)F)C(=O)N([C@@H](c1ccccc1)C)C
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InChI
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InChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/p-1/t19-,23-,24-/m1/s1
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InChI Key
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MPDDTAJMJCESGV-CTUHWIOQSA-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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