General Information of the Compound
| Compound ID |
CP0475840
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| Compound Name |
4-[(1S,2R,6R,7R)-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
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| Structure |
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| Formula |
C16H13F3N2O2S
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| Molecular Weight |
354.353
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| Canonical SMILES |
FC(F)(F)c1cc(ccc1C#N)N1C[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2S1(=O)=O
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| InChI |
InChI=1S/C16H13F3N2O2S/c17-16(18,19)14-6-12(4-3-11(14)7-20)21-8-13-9-1-2-10(5-9)15(13)24(21,22)23/h1-4,6,9-10,13,15H,5,8H2/t9-,10+,13-,15+/m0/s1
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| InChIKey |
NJQLNHCLCWBGEV-FMRSBHEDSA-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