Molecule

ID:94700

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₂O₄
Molecular Mass
214.1224664
Exact Mass
214.00776505
Charge
0
InChI
InChI=1S/C9H4F2O4/c10-7(12)4-1-5(8(11)13)3-6(2-4)9(14)15/h1-3H,(H,14,15)
InChIKey
CMZMZWVNDIEGLV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cc(c1)C(=O)F)C(=O)F
Isomeric Smiles
OC(=O)c1cc(cc(c1)C(=O)F)C(=O)F
Calculated Properties
JChem
Acid pKa
3.5799623
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.47720653
LogD (pH = 7.4)
-1.912452
Log P
1.4374753
Molar Refractivity
46.2736
Polarizability
16.274755
Polar Surface Area
71.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
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