N-PHENYL-O-HEPTYL CARBAMATE

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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 OJXUXLGVKNOXFM-UHFFFAOYSA-N
Smiles CCCCCCCOC(=O)Nc1ccccc1
InChI
InChI=1S/C14H21NO2/c1-2-3-4-5-9-12-17-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21NO2
Molecular Weight 235.32
AlogP 4.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 38.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 32.5

Cross References

Resources Reference
ChEMBL CHEMBL2235372
PubChem 258063
SureChEMBL SCHEMBL1837292
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