Molecule
ID:99777
General Information
Molecular Formula
C₉H₆F₄O₂
Molecular Mass
222.1363528
Exact Mass
222.03039231
Charge
0
InChI
InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
InChIKey
SBHMXBYMQZRRLC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(cc(c(c1F)F)F)C(=O)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9043386
LogD (pH = 7.4)
2.9043386
Log P
2.9043386
Molar Refractivity
43.6975
Polarizability
15.862129
Polar Surface Area
26.3
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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