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Compound Fr12416

CAT: 0013-GTR19269801-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269801-02Size:5 mg
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Description
Compound Fr12416, with CAS No. 159345-17-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12416 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
159345-17-2
Smiles
OC (=O) C1CC2CC=CC (C1) C2=O |c:7, TLB:1:3:11:6.7.8|
Molecular Formula
C10H12O3
Molecular Weight
180.2
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

9-Oxo-bicyclo(3.3.1)non-6-ene-3-carboxylic acid
CAS Number159345-17-2
PubChem CID2729449
IUPAC Name9-oxobicyclo[3.3.1]non-6-ene-3-carboxylic acid
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP0.9
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity280
SMILES
C1C=CC2CC(CC1C2=O)C(=O)O
InChI
InChI=1S/C10H12O3/c11-9-6-2-1-3-7(9)5-8(4-6)10(12)13/h1-2,6-8H,3-5H2,(H,12,13)
InChIKey
SMLQNVSNMBQBPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-Oxo-bicyclo(3.3.1)non-6-ene-3-carboxylic acid
CAS: 159345-17-2
CID: 2729449
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area54.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

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