Molecule

ID:98402

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₂O
Molecular Mass
168.1401464
Exact Mass
168.03867125
Charge
0
InChI
InChI=1S/C9H6F2O/c10-5-3-7-6(8(11)4-5)1-2-9(7)12/h3-4H,1-2H2
InChIKey
HBVVKRYLYPANAE-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)C(=O)CC2
Isomeric Smiles
Fc1cc(cc2c1CCC2=O)F
Calculated Properties
JChem
Acid pKa
15.118116
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.12196
LogD (pH = 7.4)
2.12196
Log P
2.12196
Molar Refractivity
40.1585
Polarizability
14.622083
Polar Surface Area
17.07
Rotatable Bonds
0
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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