Comment: This is compound 46 in [ 3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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1
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Rotatable bonds
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7
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Topological polar surface area
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102.53
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Molecular weight
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395.16
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XLogP
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2.43
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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=C(c1cccc(c1)[N+](=O)[O-])Nc1nc2c(n1CCN1CCOCC1)cccc2
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Isomeric SMILES
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O=C(c1cccc(c1)[N+](=O)[O-])Nc1nc2c(n1CCN1CCOCC1)cccc2
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InChI
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InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
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InChI Key
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QTCFYQHZJIIHBS-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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