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23510-95-4 | Cyclohexanone, 4-(benzoyloxy)-
CAS No: 23510-95-4 Catalog No: AG002NHB MDL No:MFCD00458687
Product Description
Catalog Number:
AG002NHB
Chemical Name:
Cyclohexanone, 4-(benzoyloxy)-
CAS Number:
23510-95-4
Molecular Formula:
C13H14O3
Molecular Weight:
218.2485
MDL Number:
MFCD00458687
IUPAC Name:
(4-oxocyclohexyl) benzoate
InChI:
InChI=1S/C13H14O3/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChI Key:
VFICJPDIBDJAGL-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OC1CCC(=O)CC1
NSC Number:
51499
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.094g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.252g/mol
Monoisotopic Mass:
218.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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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