Synonyms: (+)-flesinoxan | DU-29,373
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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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2
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Rotatable bonds
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7
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Topological polar surface area
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74.27
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Molecular weight
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415.19
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XLogP
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2.05
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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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OCC1COc2c(O1)cccc2N1CCN(CC1)CCNC(=O)c1ccc(cc1)F
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Isomeric SMILES
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OC[C@H]1COc2c(O1)cccc2N1CCN(CC1)CCNC(=O)c1ccc(cc1)F
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InChI
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InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28)/t18-/m0/s1
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InChI Key
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NYSDRDDQELAVKP-SFHVURJKSA-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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