Synonyms: HC056456
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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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0
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Rotatable bonds
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4
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Topological polar surface area
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143.59
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Molecular weight
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305.98
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XLogP
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1.6
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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-][n+]1onc(c1C(=O)c1cccs1)C(=O)c1cccs1
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Isomeric SMILES
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[O-][n+]1onc(c1C(=O)c1cccs1)C(=O)c1cccs1
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InChI
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InChI=1S/C12H6N2O4S2/c15-11(7-3-1-5-19-7)9-10(14(17)18-13-9)12(16)8-4-2-6-20-8/h1-6H
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InChI Key
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RUQGCDMXFBOTMW-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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