Synonyms: BHF 177 | BHF177
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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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1
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Rotatable bonds
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4
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Topological polar surface area
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37.81
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Molecular weight
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347.16
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XLogP
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5.01
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No. Lipinski's rules broken
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1
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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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Cc1ncc(c(n1)NC1CC2CC1CC2)c1ccc(cc1)C(F)(F)F
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Isomeric SMILES
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Cc1ncc(c(n1)N[C@@H]1C[C@@H]2C[C@H]1CC2)c1ccc(cc1)C(F)(F)F
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InChI
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InChI=1S/C19H20F3N3/c1-11-23-10-16(13-4-6-15(7-5-13)19(20,21)22)18(24-11)25-17-9-12-2-3-14(17)8-12/h4-7,10,12,14,17H,2-3,8-9H2,1H3,(H,23,24,25)/t12-,14+,17+/m0/s1
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InChI Key
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ADHZHPOKTRHZGT-DXCKQFNASA-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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