Molecule

ID:8588

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₂
Molecular Mass
172.1288464
Exact Mass
172.03358587
Charge
0
InChI
InChI=1S/C8H6F2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3
InChIKey
MCDJUVXLLXTCFP-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c(c(c1)C(=O)C)O
Isomeric Smiles
c1c(cc(c(c1C(=O)C)O)F)F
Calculated Properties
JChem
Acid pKa
7.9229646
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.16111
LogD (pH = 7.4)
2.049989
Log P
2.162732
Molar Refractivity
38.8745
Polarizability
14.2098
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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