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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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2
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Rotatable bonds
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10
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Topological polar surface area
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71.69
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Molecular weight
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547.12
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XLogP
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6.17
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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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COC(=O)CC(CC(C=Cn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccc(cc1)F)Br)O)O
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Isomeric SMILES
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COC(=O)C[C@@H](C[C@@H](/C=C/n1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccc(cc1)F)Br)O)O
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InChI
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InChI=1S/C27H28BrF2NO4/c1-16(2)26-25(28)24(17-4-8-19(29)9-5-17)27(18-6-10-20(30)11-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35-3/h4-13,16,21-22,32-33H,14-15H2,1-3H3/b13-12+/t21-,22-/m1/s1
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InChI Key
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MUTCAPXLKRYEPR-ITWZMISCSA-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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