Synonyms: urate
Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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4
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Rotatable bonds
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0
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Topological polar surface area
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114.37
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Molecular weight
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168.03
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XLogP
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-0.58
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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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O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O
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Isomeric SMILES
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O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O
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InChI
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InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
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InChI Key
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LEHOTFFKMJEONL-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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