METHYL AMINO(2-OXO-2H-CHROMEN-4-YL)METHYLENECARBAMATE

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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 HONVCOVSHUCNKL-UHFFFAOYSA-N
Smiles COC(=O)\N=C(\N)/C1=CC(=O)Oc2ccccc12
InChI
InChI=1S/C12H10N2O4/c1-17-12(16)14-11(13)8-6-10(15)18-9-5-3-2-4-7(8)9/h2-6H,1H3,(H2,13,14,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10N2O4
Molecular Weight 246.22
AlogP 1.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 90.97
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 76
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- - - - 76

Cross References

Resources Reference
ChEMBL CHEMBL2298677
PubChem 76335056
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