N-(1-PROPYLIMIDAZOLIDIN-2-YLIDENE)NITRAMIDE

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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 PGPZMIBNDQZMMO-UHFFFAOYSA-N
Smiles CCCN1CCN/C/1=N\[N+](=O)[O-]
InChI
InChI=1S/C6H12N4O2/c1-2-4-9-5-3-7-6(9)8-10(11)12/h2-5H2,1H3,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N4O2
Molecular Weight 172.19
AlogP 2.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 73.45
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- - - 12800 -

Cross References

Resources Reference
ChEMBL CHEMBL2229408
PubChem 76325985
CONTENTS