1-(2-(2-NITROPHENYL)-5-(PYRIDIN-4-YL)-1,3,4-OXADIAZOL-3(2H)YL)ETHANONE

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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 QVAZDWUVGHUOAH-UHFFFAOYSA-N
Smiles CC(=O)N1N=C(OC1c2ccccc2[N+](=O)[O-])c3ccncc3
InChI
InChI=1S/C15H12N4O4/c1-10(20)18-15(12-4-2-3-5-13(12)19(21)22)23-14(17-18)11-6-8-16-9-7-11/h2-9,15H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12N4O4
Molecular Weight 312.28
AlogP 1.67
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 100.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2261546
PubChem 5270585
SureChEMBL SCHEMBL6528555
CONTENTS