General Information of the Compound
| Compound ID |
CP0538939
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| Compound Name |
(3S)-3-[4-[[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C22H19F3O6
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| Molecular Weight |
436.382
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(OC(F)(F)F)cc3O2)cc1
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| InChI |
InChI=1S/C22H19F3O6/c1-2-3-15(10-21(26)27)14-4-6-16(7-5-14)28-12-18-13-29-19-9-8-17(11-20(19)30-18)31-22(23,24)25/h4-9,11,15,18H,10,12-13H2,1H3,(H,26,27)/t15-,18-/m0/s1
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| InChIKey |
IGARLPIFTKFVAH-YJBOKZPZSA-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