General Information of the Compound
| Compound ID |
CP0459786
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| Compound Name |
1-chloro-4-(2-isothiocyanatoethyl)benzene
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| Structure |
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| Formula |
C9H8ClNS
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| Molecular Weight |
197.69
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| Canonical SMILES |
Clc1ccc(CCN=C=S)cc1
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| InChI |
InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
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| InChIKey |
MRJJYUJULSZFDV-UHFFFAOYSA-N
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| CAS |
17608-10-5
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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