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54903-09-2 | 6-Acetyl-2(3H)-benzoxazolone
CAS No: 54903-09-2 Catalog No: AG0034BH MDL No:MFCD01664312
Product Description
Catalog Number:
AG0034BH
Chemical Name:
6-Acetyl-2(3H)-benzoxazolone
CAS Number:
54903-09-2
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
MDL Number:
MFCD01664312
IUPAC Name:
6-acetyl-3H-1,3-benzoxazol-2-one
InChI:
InChI=1S/C9H7NO3/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
InChI Key:
QXBNAXVXLAHDTE-UHFFFAOYSA-N
SMILES:
CC(=O)c1ccc2c(c1)oc(=O)[nH]2
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
177.159g/mol
Monoisotopic Mass:
177.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
Literature
| Title | Journal |
|---|---|
| A neutral diphosphate mimic crosslinks the active site of human O-GlcNAc transferase. | Nature chemical biology 20120101 |
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