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162252-46-2 | Benzoic acid, 4-(acetylamino)-3-amino-5-hydroxy-
CAS No: 162252-46-2 Catalog No: AG001SXX MDL No:MFCD18826083
Product Description
Catalog Number:
AG001SXX
Chemical Name:
Benzoic acid, 4-(acetylamino)-3-amino-5-hydroxy-
CAS Number:
162252-46-2
Molecular Formula:
C9H10N2O4
Molecular Weight:
210.1867
MDL Number:
MFCD18826083
IUPAC Name:
4-acetamido-3-amino-5-hydroxybenzoic acid
InChI:
InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)
InChI Key:
CALDTVBHJMBRTM-UHFFFAOYSA-N
SMILES:
CC(=O)Nc1c(N)cc(cc1O)C(=O)O
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.064g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
210.189g/mol
Monoisotopic Mass:
210.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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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