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3-Acetamidocoumarin

CAT: 0013-GTR19188787-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188787-01Size:50 mg
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Description
3-Acetamidocoumarin is a biologically active small molecule with relevance in medicinal research. It has been investigated in vitro and in vivo for potential applications in areas including oncology, inflammation, and infectious disease models such as brucellosis.
CAS Number
779-30-6
Smiles
CC (=O) Nc1cc2ccccc2oc1=O
Molecular Formula
C11H9NO3
Molecular Weight
203.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Acetamidocoumarin

N-(2-oxo-1-benzopyran-3-yl)acetamide is a member of coumarins.

CAS Number779-30-6
PubChem CID136620
IUPAC NameN-(2-oxochromen-3-yl)acetamide
Molecular FormulaC11H9NO3
Molecular Weight203.19
XLogP1.3
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity322
SMILES
CC(=O)NC1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C11H9NO3/c1-7(13)12-9-6-8-4-2-3-5-10(8)15-11(9)14/h2-6H,1H3,(H,12,13)
InChIKey
XJYLCCJIDYSFMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Acetamidocoumarin
CAS: 779-30-6
CID: 136620
Formula: C11H9NO3
MW: 203.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.19
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass203.058243149
Monoisotopic Mass203.058243149
Topological Polar Surface Area55.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity322
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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