Synonyms: N-acetyl-p-benzo-quinoneimine | napqi
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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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0
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Rotatable bonds
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1
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Topological polar surface area
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46.5
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Molecular weight
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149.05
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XLogP
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0.09
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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=C1C=CC(=NC(=O)C)C=C1
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Isomeric SMILES
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O=C1C=CC(=NC(=O)C)C=C1
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InChI
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InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
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InChI Key
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URNSECGXFRDEDC-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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