7-CHLORO-4-HEXYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE

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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 LKMPOBNCTBENTH-UHFFFAOYSA-N
Smiles CCCCCCN1C(=O)COc2cc(Cl)ccc12
InChI
InChI=1S/C14H18ClNO2/c1-2-3-4-5-8-16-12-7-6-11(15)9-13(12)18-10-14(16)17/h6-7,9H,2-5,8,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18ClNO2
Molecular Weight 267.75
AlogP 3.73
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2235504
PubChem 76311622
CONTENTS