Molecule

ID:70883

General Information
Structure
Molecular Formula
C₉H₇FO₂
Molecular Mass
166.1490832
Exact Mass
166.04300768
Charge
0
InChI
InChI=1S/C9H7FO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
InChIKey
HRPULQFHSZKTNA-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)OCCC2=O
Isomeric Smiles
C1CC(=O)c2ccc(cc2O1)F
Calculated Properties
JChem
Acid pKa
14.4644985
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4542657
LogD (pH = 7.4)
1.4542657
Log P
1.4542657
Molar Refractivity
41.2807
Polarizability
15.571824
Polar Surface Area
26.3
Rotatable Bonds
0
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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