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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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2
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Topological polar surface area
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91.84
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Molecular weight
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301.92
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XLogP
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1.45
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No. Lipinski's rules broken
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0
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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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Brc1scc(c1)C1(C)OC(=CC1=O)C(=O)O
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Isomeric SMILES
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Brc1scc(c1)C1(C)OC(=CC1=O)C(=O)O
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InChI
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InChI=1S/C10H7BrO4S/c1-10(5-2-8(11)16-4-5)7(12)3-6(15-10)9(13)14/h2-4H,1H3,(H,13,14)
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InChI Key
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WJDLYZAOTHNUJX-UHFFFAOYSA-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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