N-(4-ETHOXYPHENYL)-2-(4-OXOPENTAN-2-YLIDENE)HYDRAZINECARBOXAMIDE

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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 OSXHCTAJEYMINE-MHWRWJLKSA-N
Smiles CCOc1ccc(NC(=O)N\N=C(/C)\CC(=O)C)cc1
InChI
InChI=1S/C14H19N3O3/c1-4-20-13-7-5-12(6-8-13)15-14(19)17-16-10(2)9-11(3)18/h5-8H,4,9H2,1-3H3,(H2,15,17,19)/b16-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19N3O3
Molecular Weight 277.32
AlogP 1.14
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 79.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2282341
PubChem 11334903
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