Synonyms: CGP 37849 | CGP-37849
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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4
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Rotatable bonds
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4
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Topological polar surface area
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130.66
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Molecular weight
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209.05
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XLogP
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-4.76
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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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CC(=CC(C(=O)O)N)CP(=O)(O)O
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Isomeric SMILES
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C/C(=C\C(C(=O)O)N)/CP(=O)(O)O
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InChI
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InChI=1S/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2+
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InChI Key
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BDYHNCZIGYIOGJ-DUXPYHPUSA-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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