(E)-ISOPROPYL 2-CYANO-2-(METHOXYIMINO)ACETYLCARBAMATE

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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 XVGUMWYMJHCLSG-IZZDOVSWSA-N
Smiles CO\N=C(/C#N)\C(=O)NC(=O)OC(C)C
InChI
InChI=1S/C8H11N3O4/c1-5(2)15-8(13)10-7(12)6(4-9)11-14-3/h5H,1-3H3,(H,10,12,13)/b11-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N3O4
Molecular Weight 213.19
AlogP 0.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 100.78
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2288367
PubChem 76312996
CONTENTS