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80866-86-0 | 4-[4-(2-Carboxybenzoyl)phenyl]butyric acid
CAS No: 80866-86-0 Catalog No: AG003KL6 MDL No:
Product Description
Catalog Number:
AG003KL6
Chemical Name:
4-[4-(2-Carboxybenzoyl)phenyl]butyric acid
CAS Number:
80866-86-0
IUPAC Name:
2-[4-(3-carboxypropyl)benzoyl]benzoic acid
InChI:
InChI=1S/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)
InChI Key:
PBCSZTCIOAKNOF-UHFFFAOYSA-N
EC Number:
279-590-9
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.1g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
312.321g/mol
Monoisotopic Mass:
312.1g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening. | Journal of medicinal chemistry 20040506 |
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