Molecule

ID:9159

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)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey
JMYSPFGUBNENSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1OC(F)(F)F
Isomeric Smiles
c1ccc(c(c1)C(=O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5208752
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0903436
LogD (pH = 7.4)
-0.30710527
Log P
3.0619402
Molar Refractivity
36.3845
Polarizability
14.842
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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