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3055-86-5 | Propanenitrile, 3-phenoxy-
CAS No: 3055-86-5 Catalog No: AG0030J8 MDL No:MFCD00013822
Product Description
Catalog Number:
AG0030J8
Chemical Name:
Propanenitrile, 3-phenoxy-
CAS Number:
3055-86-5
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
MDL Number:
MFCD00013822
IUPAC Name:
3-phenoxypropanenitrile
InChI:
InChI=1S/C9H9NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChI Key:
IXAUFLAHUXISCH-UHFFFAOYSA-N
SMILES:
N#CCCOc1ccccc1
EC Number:
221-278-1
NSC Number:
108215
Properties
Complexity:
141
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.068g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.177g/mol
Monoisotopic Mass:
147.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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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