Molecule
ID:10487
General Information
Molecular Formula
C₉H₆F₂O₂
Molecular Mass
184.1395464
Exact Mass
184.03358587
Charge
0
InChI
InChI=1S/C9H6F2O2/c10-8-1-6(2-9(11)3-8)7(4-12)5-13/h1-5,7H
InChIKey
CMXQLSBYVLYHDM-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1cc(F)cc(c1)F)C=O
Isomeric Smiles
c1(cc(cc(c1)C(C=O)C=O)F)F
Calculated Properties
JChem
Acid pKa
4.8302875
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.56121683
LogD (pH = 7.4)
-1.1654727
Log P
1.3138443
Molar Refractivity
42.2393
Polarizability
15.509651
Polar Surface Area
34.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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