Molecule

ID:8631

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂O
Molecular Mass
170.1560264
Exact Mass
170.05432132
Charge
0
InChI
InChI=1S/C9H8F2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKey
FSZOBSMJJFHVCQ-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(c(c1)F)F
Isomeric Smiles
c1(ccc(cc1F)C(=O)CC)F
Calculated Properties
JChem
Acid pKa
16.523314
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.516833
LogD (pH = 7.4)
2.516833
Log P
2.516833
Molar Refractivity
41.5205
Polarizability
15.31976
Polar Surface Area
17.07
Rotatable Bonds
2
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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