Molecule
ID:112887
General Information
Molecular Formula
C₉H₈F₂O₃
Molecular Mass
202.1548264
Exact Mass
202.04415056
Charge
0
InChI
InChI=1S/C9H8F2O3/c1-2-13-9(12)14-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3
InChIKey
MBAMZRLDXCEBEA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Oc1ccc(cc1F)F
Isomeric Smiles
C(=O)(Oc1c(cc(cc1)F)F)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8420098
LogD (pH = 7.4)
2.8420098
Log P
2.8420098
Molar Refractivity
43.9954
Polarizability
16.86243
Polar Surface Area
35.53
Rotatable Bonds
4
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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