Molecule

ID:99554

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₃O₂
Molecular Mass
176.0927296
Exact Mass
176.008514
Charge
0
InChI
InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey
MGUPHQGQNHDGNK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1F)C(=O)O)F
Isomeric Smiles
OC(=O)c1c(c(ccc1F)F)F
Calculated Properties
JChem
Acid pKa
2.1848185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0494857
LogD (pH = 7.4)
-1.4616717
Log P
2.0589345
Molar Refractivity
33.9634
Polarizability
12.193459
Polar Surface Area
37.3
Rotatable Bonds
1
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
References
Bioactivity
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