Molecule

ID:9158

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
ZMTIBXQPXBUWPQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)CC(=O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6222782
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1682438
LogD (pH = 7.4)
-0.29302925
Log P
3.0421057
Molar Refractivity
40.4359
Polarizability
16.63034
Polar Surface Area
46.53
Rotatable Bonds
4
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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