Molecule

ID:97826

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₂
Molecular Mass
172.1288464
Exact Mass
172.03358587
Charge
0
InChI
InChI=1S/C8H6F2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7H,(H,11,12)
InChIKey
LIACRDFNWIGRCX-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc(c1)C(=O)O)F
Isomeric Smiles
OC(=O)c1cc(ccc1)C(F)F
Calculated Properties
JChem
Acid pKa
3.9800506
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.49127263
LogD (pH = 7.4)
-1.1504838
Log P
2.0199168
Molar Refractivity
38.3982
Polarizability
14.101569
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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