Molecule

ID:112453

General Information
Structure
MolImage
Molecular Formula
C₉H₉FO₃
Molecular Mass
184.1643632
Exact Mass
184.05357237
Charge
0
InChI
InChI=1S/C9H9FO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
MJESFQARYVVZSL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1C)F
Isomeric Smiles
Cc1c(OCC(=O)O)ccc(F)c1
Calculated Properties
JChem
Acid pKa
3.353858
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.18194723
LogD (pH = 7.4)
-1.4644425
Log P
1.9496812
Molar Refractivity
43.8634
Polarizability
16.74117
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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