Synonyms: CGS 12066 | CGS 12066B | CGS-12066A | CGS-12066B | CGS12066
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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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0
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Rotatable bonds
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2
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Topological polar surface area
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23.78
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Molecular weight
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334.14
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XLogP
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4.75
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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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CN1CCN(CC1)c1nc2cc(ccc2n2c1ccc2)C(F)(F)F
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Isomeric SMILES
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CN1CCN(CC1)c1nc2cc(ccc2n2c1ccc2)C(F)(F)F
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InChI
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InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3
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InChI Key
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LXFHSCDLMBZYKY-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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