Synonyms: RS 127445 | RS-127445-190 | RS127445
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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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2
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Topological polar surface area
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51.8
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Molecular weight
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281.13
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XLogP
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3.96
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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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Nc1nc(cc(n1)c1ccc(c2c1cccc2)F)C(C)C
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Isomeric SMILES
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Nc1nc(cc(n1)c1ccc(c2c1cccc2)F)C(C)C
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InChI
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InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
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InChI Key
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ZZZQXCUPAJFVBN-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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