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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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0
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Hydrogen bond donors
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1
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Rotatable bonds
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1
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Topological polar surface area
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35.97
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Molecular weight
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137.07
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XLogP
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2.18
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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=[NH+]C=c1ccccn1C
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Isomeric SMILES
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O=[NH+]C=c1ccccn1C
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InChI
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InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
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InChI Key
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JBKPUQTUERUYQE-UHFFFAOYSA-O
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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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