General Information of the Compound
| Compound ID |
CP0548279
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| Compound Name |
(E)-2-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]but-2-enenitrile
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| Formula |
C22H21Cl2N3O
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| Molecular Weight |
414.336
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| Canonical SMILES |
C\C=C(/C#N)C(=O)N1CCN(CC1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C22H21Cl2N3O/c1-2-16(15-25)22(28)27-13-11-26(12-14-27)21(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h2-10,21H,11-14H2,1H3/b16-2+
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| InChIKey |
DMVGRADEFWHFMB-APQPDGGLSA-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