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 AHTDIKDEEMDJGD-WDSKDSINSA-N
Smiles OC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChI
InChI=1S/C8H12N2O3/c11-4-5-8(13)10-3-1-2-6(10)7(12)9-5/h5-6,11H,1-4H2,(H,9,12)/t5-,6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2O3
Molecular Weight 184.19
AlogP -1.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 69.64
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Toxicity in Artemia salina (brine shrimp) at 28 degC after 48 hr Artemia salina 100.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2229107
PubChem 44185776