[2-14C]-CYMOXANIL

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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 XERJKGMBORTKEO-FVEHQIPISA-N
Smiles CCNC(=O)N[14C](=O)\C(=N\OC)\C#N
InChI
InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+/i6+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N4O3
Molecular Weight 200.17
AlogP -0.49
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 103.58
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2253319
PubChem 76315514
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