(E)-2-(METHOXYIMINO)-N-METHYL-2-(2-((3-NITROPHENOXY)METHYL)PHENYL)ACETAMIDE

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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 JQRHTBAWRJOLBC-KNTRCKAVSA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1COc2cccc(c2)[N+](=O)[O-]
InChI
InChI=1S/C17H17N3O5/c1-18-17(21)16(19-24-2)15-9-4-3-6-12(15)11-25-14-8-5-7-13(10-14)20(22)23/h3-10H,11H2,1-2H3,(H,18,21)/b19-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N3O5
Molecular Weight 343.33
AlogP 2.49
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 105.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2287391
PubChem 22419031
SureChEMBL SCHEMBL8369640
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