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14442-12-7 | 5-Isoxazolecarboxylic acid, 3-phenyl-
CAS No: 14442-12-7 Catalog No: AG001JI2 MDL No:MFCD01936010
Product Description
Catalog Number:
AG001JI2
Chemical Name:
5-Isoxazolecarboxylic acid, 3-phenyl-
CAS Number:
14442-12-7
Molecular Formula:
C10H7NO3
Molecular Weight:
189.1675
MDL Number:
MFCD01936010
IUPAC Name:
3-phenyl-1,2-oxazole-5-carboxylic acid
InChI:
InChI=1S/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChI Key:
YGTFDJRCCBKLDM-UHFFFAOYSA-N
SMILES:
OC(=O)c1onc(c1)c1ccccc1
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.043g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
189.17g/mol
Monoisotopic Mass:
189.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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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