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3-Acetyl-2-Iodylbenzoic Acid manufacturers and suppliers on PharmaCompass

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3-Acetyl-2-Iodylbenzoic Acid
Also known as: Schembl8464336
Molecular Formula
C9H7IO5
Molecular Weight
322.05  g/mol
InChI Key
UOCWTEDNAPOFAL-UHFFFAOYSA-N

1 2D Structure

3-Acetyl-2-Iodylbenzoic Acid

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-acetyl-2-iodylbenzoic acid
2.1.2 InChI
InChI=1S/C9H7IO5/c1-5(11)6-3-2-4-7(9(12)13)8(6)10(14)15/h2-4H,1H3,(H,12,13)
2.1.3 InChI Key
UOCWTEDNAPOFAL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)C1=C(C(=CC=C1)C(=O)O)I(=O)=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl8464336

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 322.05 g/mol
Molecular Formula C9H7IO5
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass321.93382 g/mol
Monoisotopic Mass321.93382 g/mol
Topological Polar Surface Area88.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity333
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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