General Information of the Compound
| Compound ID |
CP0423184
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| Compound Name |
4-(isopentylthio)-2-(trifluoromethyl)benzonitrile
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| Synonyms |
4-(isopentylthio)-2-(trifluoromethyl)benzonitrile
CHEMBL503687
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| Structure |
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| Formula |
C13H14F3NS
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| Molecular Weight |
273.323
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| Canonical SMILES |
CC(C)CCSc1ccc(C#N)c(c1)C(F)(F)F
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| InChI |
InChI=1S/C13H14F3NS/c1-9(2)5-6-18-11-4-3-10(8-17)12(7-11)13(14,15)16/h3-4,7,9H,5-6H2,1-2H3
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| InChIKey |
JCLWLTZDKYNAQH-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound