General Information of the Compound
| Compound ID |
CP0041245
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| Compound Name |
3-Ethoxy-5,5-dimethyl-6-(4-nitro-benzyl)-cyclohex-2-enone
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| Structure |
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| Formula |
C17H21NO4
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| Molecular Weight |
303.358
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| Canonical SMILES |
CCOC1=CC(=O)C(Cc2ccc(cc2)[N+]([O-])=O)C(C)(C)C1
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| InChI |
InChI=1S/C17H21NO4/c1-4-22-14-10-16(19)15(17(2,3)11-14)9-12-5-7-13(8-6-12)18(20)21/h5-8,10,15H,4,9,11H2,1-3H3
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| InChIKey |
PSTNYIFWPFWIGJ-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