Synonyms: α-resorcylic acid | 5-carboxyresorcinol | NSC 22948
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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3
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Rotatable bonds
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1
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Topological polar surface area
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77.76
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Molecular weight
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154.03
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XLogP
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0.82
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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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Oc1cc(O)cc(c1)C(=O)O
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Isomeric SMILES
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Oc1cc(O)cc(c1)C(=O)O
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InChI
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InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
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InChI Key
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UYEMGAFJOZZIFP-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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