Molecule
ID:68522
General Information
Molecular Formula
C₈H₆F₂O₂
Molecular Mass
172.1288464
Exact Mass
172.03358587
Charge
0
InChI
InChI=1S/C8H6F2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
OCJDCFUHHBCTFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1F)C)F
Isomeric Smiles
C(=O)(c1c(c(c(cc1)F)C)F)O
Calculated Properties
JChem
Acid pKa
3.4715767
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.41067085
LogD (pH = 7.4)
-0.9540267
Log P
2.429654
Molar Refractivity
38.7882
Polarizability
13.989995
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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