Synonyms: cysteate
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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6
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Hydrogen bond donors
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2
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Rotatable bonds
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3
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Topological polar surface area
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128.9
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Molecular weight
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168
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XLogP
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-4.84
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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-]C(=O)C(CS(=O)(=O)O)N
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Isomeric SMILES
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[O-]C(=O)C(CS(=O)(=O)O)N
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InChI
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InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1
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InChI Key
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XVOYSCVBGLVSOL-UHFFFAOYSA-M
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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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