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7465-13-6 | Benzoic acid,4-[2-(acetylamino)ethyl]-
CAS No: 7465-13-6 Catalog No: AG005J1R MDL No:MFCD02684183
Product Description
Catalog Number:
AG005J1R
Chemical Name:
Benzoic acid,4-[2-(acetylamino)ethyl]-
CAS Number:
7465-13-6
Molecular Formula:
C11H13NO3
Molecular Weight:
207.2258
MDL Number:
MFCD02684183
IUPAC Name:
4-(2-acetamidoethyl)benzoic acid
InChI:
InChI=1S/C11H13NO3/c1-8(13)12-7-6-9-2-4-10(5-3-9)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChI Key:
GFUFUJMSZWBPNH-UHFFFAOYSA-N
SMILES:
CC(=O)NCCc1ccc(cc1)C(=O)O
NSC Number:
400161
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.09g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
207.229g/mol
Monoisotopic Mass:
207.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design. | Journal of medicinal chemistry 19971205 |
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