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16513-76-1 | Benzonitrile, 3-(benzoyloxy)-
CAS No: 16513-76-1 Catalog No: AG001VAZ MDL No:
Product Description
Catalog Number:
AG001VAZ
Chemical Name:
Benzonitrile, 3-(benzoyloxy)-
CAS Number:
16513-76-1
Molecular Formula:
C14H9NO2
Molecular Weight:
223.2268
IUPAC Name:
(3-cyanophenyl) benzoate
InChI:
InChI=1S/C14H9NO2/c15-10-11-5-4-8-13(9-11)17-14(16)12-6-2-1-3-7-12/h1-9H
InChI Key:
INDVQLDWDQNRAP-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)OC(=O)c1ccccc1
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.063g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.231g/mol
Monoisotopic Mass:
223.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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