2-[(CYCLOHEXYLIDENE)CYANOMETHYL]-5-CHLOROBENZOXAZOLE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YRHYJXLWAIYHRA-UHFFFAOYSA-N
Smiles Clc1ccc2oc(nc2c1)C(=C3CCCCC3)C#N
InChI
InChI=1S/C15H13ClN2O/c16-11-6-7-14-13(8-11)18-15(19-14)12(9-17)10-4-2-1-3-5-10/h6-8H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13ClN2O
Molecular Weight 272.73
AlogP 4.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aspergillus flavus
- - - - 75
Aspergillus niger
- - - - 60

Cross References

Resources Reference
ChEMBL CHEMBL2170278
PubChem 71460643
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