General Information of the Compound
| Compound ID |
CP0041214
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| Compound Name |
1-Nitro-4-(4,6,6-trimethyl-2-methylene-cyclohex-3-enylsulfanyl)-benzene
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| Structure |
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| Formula |
C16H19NO2S
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| Molecular Weight |
289.4
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| Canonical SMILES |
CC1=CC(=C)C(Sc2ccc(cc2)[N+]([O-])=O)C(C)(C)C1
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| InChI |
InChI=1S/C16H19NO2S/c1-11-9-12(2)15(16(3,4)10-11)20-14-7-5-13(6-8-14)17(18)19/h5-9,15H,2,10H2,1,3-4H3
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| InChIKey |
XFNLFWZVHZGCOI-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