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Home Nitros Benzoic acid, 4-(1H-imidazol-1-yl)-3-nitro-

Benzoic acid, 4-(1H-imidazol-1-yl)-3-nitro-

CAS No.:
167626-67-7
Catalog Number:
AG001XIE
Molecular Formula:
C10H7N3O4
Molecular Weight:
233.1803
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Product Description
Catalog Number:
AG001XIE
Chemical Name:
Benzoic acid, 4-(1H-imidazol-1-yl)-3-nitro-
CAS Number:
167626-67-7
Molecular Formula:
C10H7N3O4
Molecular Weight:
233.1803
MDL Number:
MFCD01935984
IUPAC Name:
4-imidazol-1-yl-3-nitrobenzoic acid
InChI:
InChI=1S/C10H7N3O4/c14-10(15)7-1-2-8(9(5-7)13(16)17)12-4-3-11-6-12/h1-6H,(H,14,15)
InChI Key:
FLYKERXELOIGQB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1n1cncc1)C(=O)O
Properties
Complexity:
317  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.044g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
233.183g/mol
Monoisotopic Mass:
233.044g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  
Literature
Title Journal
Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits. Bioorganic & medicinal chemistry 20120501
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties