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

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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 OPQKEYMEWLQYKW-UHFFFAOYSA-N
Smiles COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(cc5)[N+](=O)[O-]
InChI
InChI=1S/C23H17N5O5/c1-32-18-12-10-16(11-13-18)27-21(23(29)33-25-27)14-26-20-5-3-2-4-19(20)24-22(26)15-6-8-17(9-7-15)28(30)31/h2-13H,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H17N5O5
Molecular Weight 443.41
AlogP 4.62
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 125.83
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2297406
PubChem 76316760
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