General Information of the Compound
| Compound ID |
CP0536644
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| Compound Name |
3-[2-fluoro-4-[2-[3-(3-methylsulfonylpropoxymethyl)phenyl]ethynyl]phenyl]propanoic acid
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| Structure |
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| Formula |
C22H23FO5S
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| Molecular Weight |
418.486
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| Canonical SMILES |
CS(=O)(=O)CCCOCc1cccc(c1)C#Cc1ccc(CCC(O)=O)c(F)c1
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| InChI |
InChI=1S/C22H23FO5S/c1-29(26,27)13-3-12-28-16-19-5-2-4-17(14-19)6-7-18-8-9-20(21(23)15-18)10-11-22(24)25/h2,4-5,8-9,14-15H,3,10-13,16H2,1H3,(H,24,25)
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| InChIKey |
VOWJFVOPITUVOD-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