General Information of the Compound
| Compound ID |
CP0463018
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| Compound Name |
3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile
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| Structure |
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| Formula |
C21H25NO
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| Molecular Weight |
307.437
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| Canonical SMILES |
CC(C)c1cc(cc(-c2cccc(c2)C#N)c1CO)C(C)(C)C
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| InChI |
InChI=1S/C21H25NO/c1-14(2)18-10-17(21(3,4)5)11-19(20(18)13-23)16-8-6-7-15(9-16)12-22/h6-11,14,23H,13H2,1-5H3
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| InChIKey |
XDIJLMUJOCIRMD-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