Molecule

ID:99156

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₂O
Molecular Mass
172.1719064
Exact Mass
172.06997138
Charge
0
InChI
InChI=1S/C9H10F2O/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5,9,12H,2H2,1H3
InChIKey
MLPFKMZEVVEIPX-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cc(F)cc(c1)F)O
Isomeric Smiles
Fc1cc(cc(c1)C(O)CC)F
Calculated Properties
JChem
Acid pKa
14.242444
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4303973
LogD (pH = 7.4)
2.4303973
Log P
2.4303973
Molar Refractivity
42.2495
Polarizability
15.869718
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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