(E)-2-(2-((2,5-DIMETHYLPHENOXY)METHYL)PHENYL)-2-(METHOXYIMINO)ACETOHYDRAZIDE

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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 UVOFDIIWIWQGBL-HEHNFIMWSA-N
Smiles CO\N=C(\C(=O)NN)/c1ccccc1COc2cc(C)ccc2C
InChI
InChI=1S/C18H21N3O3/c1-12-8-9-13(2)16(10-12)24-11-14-6-4-5-7-15(14)17(21-23-3)18(22)20-19/h4-10H,11,19H2,1-3H3,(H,20,22)/b21-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N3O3
Molecular Weight 327.38
AlogP 2.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 85.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2287421
PubChem 76320153
SureChEMBL SCHEMBL7539663
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