General Information of the Compound
| Compound ID |
CP0046649
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| Compound Name |
1-Naphthyl Isothiocyanate
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| Structure |
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| Formula |
C11H7NS
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| Molecular Weight |
185.251
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| Canonical SMILES |
S=C=Nc1cccc2ccccc12
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| InChI |
InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
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| InChIKey |
JBDOSUUXMYMWQH-UHFFFAOYSA-N
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| CAS |
551-06-4
29962-76-3
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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
Protein ID: PT00918, Amine oxidase [flavin-containing] A
Protein ID: PT04542, Bile salt export pump
Protein ID: PT01002, Cytochrome P450 1A2
Protein ID: PT00967, Glucocorticoid receptor