4-((1H-BENZO[D]IMIDAZOL-1-YL)METHYL)-3-(4-METHOXYPHENYL)-1,2,3-OXADIAZOL-3-IUM-5-OLATE

/static/temp/default.svg Search structure
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 JVHBOKUJGHTQJJ-UHFFFAOYSA-N
Smiles COc1ccc(cc1)[n+]2noc([O-])c2Cn3cnc4ccccc34
InChI
InChI=1S/C17H14N4O3/c1-23-13-8-6-12(7-9-13)21-16(17(22)24-19-21)10-20-11-18-14-4-2-3-5-15(14)20/h2-9,11H,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N4O3
Molecular Weight 322.32
AlogP 2.8
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 80.02
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2297398
PubChem 76313216
CONTENTS