Molecule

ID:9154

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₃
Molecular Mass
206.1187096
Exact Mass
206.01907868
Charge
0
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey
OKPFIWIMBJNFSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)OC(F)(F)F
Isomeric Smiles
c1cc(cc(c1)C(=O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.8123007
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3716245
LogD (pH = 7.4)
-0.19475007
Log P
3.0619402
Molar Refractivity
36.3845
Polarizability
14.839944
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
No Data Available
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Molecule Details
References
Bioactivity
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