Synonyms: RS-25560-197 | SYN117
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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2
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Rotatable bonds
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2
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Topological polar surface area
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78.83
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Molecular weight
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295.1
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XLogP
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2.82
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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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NCc1c[nH]c(=S)n1C1CCc2c(C1)cc(cc2F)F
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Isomeric SMILES
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NCc1c[nH]c(=S)n1[C@H]1CCc2c(C1)cc(cc2F)F
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InChI
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InChI=1S/C14H15F2N3S/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20/h3,5,7,10H,1-2,4,6,17H2,(H,18,20)/t10-/m0/s1
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InChI Key
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YZZVIKDAOTXDEB-JTQLQIEISA-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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