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162252-45-1 | Benzoic acid, 4-(acetylamino)-3-hydroxy-5-nitro-
CAS No: 162252-45-1 Catalog No: AG001SWS MDL No:MFCD20527967
Product Description
Catalog Number:
AG001SWS
Chemical Name:
Benzoic acid, 4-(acetylamino)-3-hydroxy-5-nitro-
CAS Number:
162252-45-1
Molecular Formula:
C9H8N2O6
Molecular Weight:
240.1696
MDL Number:
MFCD20527967
IUPAC Name:
4-acetamido-3-hydroxy-5-nitrobenzoic acid
InChI:
InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)
InChI Key:
JIDRTCHFBHJIDG-UHFFFAOYSA-N
SMILES:
CC(=O)Nc1c(O)cc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.038g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
240.171g/mol
Monoisotopic Mass:
240.038g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Comparative binding energy (COMBINE) analysis of influenza neuraminidase-inhibitor complexes. | Journal of medicinal chemistry 20010315 |
| Structure-based inhibitors of influenza virus sialidase. A benzoic acid lead with novel interaction. | Journal of medicinal chemistry 19950818 |
| Structures of aromatic inhibitors of influenza virus neuraminidase. | Biochemistry 19950314 |
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