Molecule

ID:97004

General Information
Structure
Molecular Formula
C₉H₇FO₂
Molecular Mass
166.1490832
Exact Mass
166.04300768
Charge
0
InChI
InChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKey
QONCEXMULRJPPY-UHFFFAOYSA-N
Canonic Smiles
F/C(=C\c1ccccc1)/C(=O)O
Isomeric Smiles
OC(=O)/C(=C/c1ccccc1)/F
Calculated Properties
JChem
Acid pKa
3.5333712
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.10412613
LogD (pH = 7.4)
-1.3014525
Log P
2.063696
Molar Refractivity
43.2628
Polarizability
15.926201
Polar Surface Area
37.3
Rotatable Bonds
2
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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