(E)-METHYL 4-CYANO-10,10-DIMETHYL-5,7-DIOXO-2,8-DIOXA-3,6-DIAZAUNDEC-3-EN-11-OATE

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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 QQRITWLVJNEZAG-VGOFMYFVSA-N
Smiles CO\N=C(/C#N)\C(=O)NC(=O)OCC(C)(C)C(=O)OC
InChI
InChI=1S/C11H15N3O6/c1-11(2,9(16)18-3)6-20-10(17)13-8(15)7(5-12)14-19-4/h6H2,1-4H3,(H,13,15,17)/b14-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15N3O6
Molecular Weight 285.25
AlogP 0.64
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 127.08
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2288369
PubChem 76312997
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