Molecule

ID:98939

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₄O₃
Molecular Mass
224.1091728
Exact Mass
224.00965687
Charge
0
InChI
InChI=1S/C8H4F4O3/c9-6-4(7(13)14)2-1-3-5(6)15-8(10,11)12/h1-3H,(H,13,14)
InChIKey
VUFVRYWIHCPNGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1F)OC(F)(F)F
Isomeric Smiles
Fc1c(cccc1OC(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0491498
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7870623
LogD (pH = 7.4)
-0.26381657
Log P
3.2046423
Molar Refractivity
36.6009
Polarizability
14.804824
Polar Surface Area
46.53
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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