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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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0
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Rotatable bonds
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7
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Topological polar surface area
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44.12
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Molecular weight
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298.14
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XLogP
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3.58
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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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CC(n1cncc1C(=O)OCCC1(C)N=N1)c1ccccc1
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Isomeric SMILES
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CC(n1cncc1C(=O)OCCC1(C)N=N1)c1ccccc1
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InChI
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InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3
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InChI Key
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DUOHNSBKYJHAMQ-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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