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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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2
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Topological polar surface area
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75.81
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Molecular weight
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313.09
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XLogP
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2.35
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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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CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F
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Isomeric SMILES
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CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F
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InChI
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InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
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InChI Key
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PPTYJKAXVCCBDU-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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