Molecule

ID:6844

General Information
Structure
MolImage
Molecular Formula
C₆H₈F₂O₃
Molecular Mass
166.1227264
Exact Mass
166.04415056
Charge
0
InChI
InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3
InChIKey
CBDPWKVOPADMJC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)C(F)F
Isomeric Smiles
C(=O)(CC(=O)C(F)F)OCC
Calculated Properties
JChem
Acid pKa
8.765622
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1489822
LogD (pH = 7.4)
1.130908
Log P
0.91588426
Molar Refractivity
32.1954
Polarizability
12.454205
Polar Surface Area
43.37
Rotatable Bonds
5
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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