Synonyms: H 87-07
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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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2
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Rotatable bonds
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10
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Topological polar surface area
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59.95
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Molecular weight
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283.18
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XLogP
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1.49
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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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COCCOc1ccc(cc1)OCC(CNC(C)C)O
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Isomeric SMILES
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COCCOc1ccc(cc1)OCC(CNC(C)C)O
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InChI
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InChI=1S/C15H25NO4/c1-12(2)16-10-13(17)11-20-15-6-4-14(5-7-15)19-9-8-18-3/h4-7,12-13,16-17H,8-11H2,1-3H3
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InChI Key
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FGAPARDHTDKREN-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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