Synonyms: A 582941 | A582941
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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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0
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Rotatable bonds
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2
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Topological polar surface area
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32.26
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Molecular weight
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280.17
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XLogP
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2.92
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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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CN1CC2C(C1)CN(C2)c1ccc(nn1)c1ccccc1
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Isomeric SMILES
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CN1CC2C(C1)CN(C2)c1ccc(nn1)c1ccccc1
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InChI
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InChI=1S/C17H20N4/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3
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InChI Key
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GTMRUYCIJSNXGB-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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