Molecule

ID:95069

General Information
Structure
Molecular Formula
C₉H₉FO₃
Molecular Mass
184.1643632
Exact Mass
184.05357237
Charge
0
InChI
InChI=1S/C9H9FO3/c1-13-8-3-6(4-9(11)12)2-7(10)5-8/h2-3,5H,4H2,1H3,(H,11,12)
InChIKey
VMMVVQRJJWQGKE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(=O)O)cc(c1)F
Isomeric Smiles
O=C(Cc1cc(cc(c1)OC)F)O
Calculated Properties
JChem
Acid pKa
3.609767
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2899104
LogD (pH = 7.4)
-1.7435815
Log P
1.5960248
Molar Refractivity
44.0452
Polarizability
16.807995
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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