Molecule

ID:54161

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉FO₃
Molecular Mass
208.1857632
Exact Mass
208.05357237
Charge
0
InChI
InChI=1S/C11H9FO3/c1-3-6-15-10-7-8(11(13)14-2)4-5-9(10)12/h1,4-5,7H,6H2,2H3
InChIKey
CHUCUSQTVJVXAD-UHFFFAOYSA-N
Canonic Smiles
C#CCOc1cc(ccc1F)C(=O)OC
Isomeric Smiles
c1cc(c(cc1C(=O)OC)OCC#C)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1898365
LogD (pH = 7.4)
2.1898365
Log P
2.1898365
Molar Refractivity
52.3431
Polarizability
19.585497
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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