General Information of the Compound
| Compound ID |
CP0536095
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| Compound Name |
2-(3,3-Dimethyl-but-1-ynyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
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| Structure |
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| Formula |
C18H20O3S
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| Molecular Weight |
316.422
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| Canonical SMILES |
CC(C)(C)C#CC1=C(CCC1=O)c1ccc(cc1)S(C)(=O)=O
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| InChI |
InChI=1S/C18H20O3S/c1-18(2,3)12-11-16-15(9-10-17(16)19)13-5-7-14(8-6-13)22(4,20)21/h5-8H,9-10H2,1-4H3
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| InChIKey |
FCLFZNWXLWQMDF-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