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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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2
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Rotatable bonds
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10
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Topological polar surface area
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107
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Molecular weight
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573.22
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XLogP
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6.22
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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(c2ccc(cc2)F)c2c(n1C(C)C)c(=O)n(c1c2cccc1)c1cccc(c1)F
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Isomeric SMILES
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O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(c2ccc(cc2)F)c2c(n1C(C)C)c(=O)n(c1c2cccc1)c1cccc(c1)F
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InChI
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InChI=1S/C33H32F2N2O5/c1-19(2)36-28(15-14-24(38)17-25(39)18-29(40)41)30(20-10-12-21(34)13-11-20)31-26-8-3-4-9-27(26)37(33(42)32(31)36)23-7-5-6-22(35)16-23/h3-13,16,19,24-25,38-39H,14-15,17-18H2,1-2H3,(H,40,41)/p-1/t24-,25-/m1/s1
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InChI Key
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BJKPZWFEYXVKOA-JWQCQUIFSA-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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