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13811-11-5 | Benzenepropanoic acid, 4-hydroxy-3,5-diiodo-
CAS No: 13811-11-5 Catalog No: AG001808 MDL No:
Product Description
Catalog Number:
AG001808
Chemical Name:
Benzenepropanoic acid, 4-hydroxy-3,5-diiodo-
CAS Number:
13811-11-5
Molecular Formula:
C9H8I2O3
Molecular Weight:
417.9670
IUPAC Name:
3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
InChI:
InChI=1S/C9H8I2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)
InChI Key:
REWXSFYNOFYMNX-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1cc(I)c(c(c1)I)O
UNII:
77AKEXCGKV
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.856g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
417.969g/mol
Monoisotopic Mass:
417.856g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.5A^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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