General Information of the Compound
| Compound ID |
CP0421126
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| Compound Name |
2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile
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| Structure |
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| Formula |
C14H12ClN3O2S
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| Molecular Weight |
321.789
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| Canonical SMILES |
[O-][N+](=O)c1ccc(CN(CC#N)Cc2ccc(Cl)cc2)s1
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| InChI |
InChI=1S/C14H12ClN3O2S/c15-12-3-1-11(2-4-12)9-17(8-7-16)10-13-5-6-14(21-13)18(19)20/h1-6H,8-10H2
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| InChIKey |
KQABXUGNVMWOKY-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