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100117-48-4 | Benzenebutanoic acid, 4-acetyl-
CAS No: 100117-48-4 Catalog No: AG000101 MDL No:
Product Description
Catalog Number:
AG000101
Chemical Name:
Benzenebutanoic acid, 4-acetyl-
CAS Number:
100117-48-4
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
IUPAC Name:
4-(4-acetylphenyl)butanoic acid
InChI:
InChI=1S/C12H14O3/c1-9(13)11-7-5-10(6-8-11)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)
InChI Key:
BLKZSCZBOQMBKO-UHFFFAOYSA-N
SMILES:
OC(=O)CCCc1ccc(cc1)C(=O)C
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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