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125520-63-0 | 1,2,5-Oxadiazole-3-carbonitrile, 4-phenyl-, 5-oxide
CAS No: 125520-63-0 Catalog No: AG000NTB MDL No:
Product Description
Catalog Number:
AG000NTB
Chemical Name:
1,2,5-Oxadiazole-3-carbonitrile, 4-phenyl-, 5-oxide
CAS Number:
125520-63-0
Molecular Formula:
C9H5N3O2
Molecular Weight:
187.1549
IUPAC Name:
5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-carbonitrile
InChI:
InChI=1S/C9H5N3O2/c10-6-8-9(12(13)14-11-8)7-4-2-1-3-5-7/h1-5H
InChI Key:
WJOXYPNQASUCHB-UHFFFAOYSA-N
SMILES:
N#Cc1no[n+](c1c1ccccc1)[O-]
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.038g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.158g/mol
Monoisotopic Mass:
187.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
75.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Phenylsulfonylfuroxans as modulators of multidrug-resistance-associated protein-1 and P-glycoprotein. | Journal of medicinal chemistry 20100812 |
| Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis. | Journal of medicinal chemistry 20091022 |
| Furoxan-, alkylnitrate-derivatives and related compounds as anti-trypanosomatid agents: mechanism of action studies. | Bioorganic & medicinal chemistry 20080901 |
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