Molecule

ID:9208

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)14-6-1-2-7(13)5(3-6)4-12/h1-4,13H
InChIKey
WQUZBERVMUEJTD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1O)OC(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)C=O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
8.504739
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.462868
LogD (pH = 7.4)
3.4306858
Log P
3.4632945
Molar Refractivity
37.6932
Polarizability
14.986798
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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