Molecule

ID:98736

General Information
Structure
MolImage
Molecular Formula
C₅H₆F₂O₄
Molecular Mass
168.0955464
Exact Mass
168.02341511
Charge
0
InChI
InChI=1S/C5H6F2O4/c6-5(7,1-3(8)9)2-4(10)11/h1-2H2,(H,8,9)(H,10,11)
InChIKey
DJEGOLDQLZCAOL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(CC(=O)O)(F)F
Isomeric Smiles
OC(=O)CC(CC(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
3.3566375
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.2489784
LogD (pH = 7.4)
-6.2556663
Log P
0.30215976
Molar Refractivity
28.205
Polarizability
11.104053
Polar Surface Area
74.6
Rotatable Bonds
4
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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