Molecule

ID:8963

General Information
Structure
Molecular Formula
C₈H₈F₂O
Molecular Mass
158.1453264
Exact Mass
158.05432132
Charge
0
InChI
InChI=1S/C8H8F2O/c1-5-2-3-7(9)6(4-11)8(5)10/h2-3,11H,4H2,1H3
InChIKey
KJVZYGDNNUGZKH-UHFFFAOYSA-N
Canonic Smiles
OCc1c(F)ccc(c1F)C
Isomeric Smiles
c1cc(c(c(c1F)CO)F)C
Calculated Properties
JChem
Acid pKa
14.113429
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0047214
LogD (pH = 7.4)
2.0047212
Log P
2.0047214
Molar Refractivity
38.3479
Polarizability
13.986152
Polar Surface Area
20.23
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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