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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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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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91.15
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Molecular weight
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172.05
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XLogP
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-0.83
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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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OC(=O)C1NCC2C1C(=NO2)O
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Isomeric SMILES
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OC(=O)[C@H]1NC[C@H]2[C@@H]1C(=NO2)O
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InChI
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InChI=1S/C6H8N2O4/c9-5-3-2(12-8-5)1-7-4(3)6(10)11/h2-4,7H,1H2,(H,8,9)(H,10,11)/t2-,3-,4-/m0/s1
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InChI Key
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XJSXFNHFIBCTDU-HZLVTQRSSA-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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