Molecule

ID:9319

General Information
Structure
MolImage
Molecular Formula
C₅H₇F₃O₃
Molecular Mass
172.1024896
Exact Mass
172.03472874
Charge
0
InChI
InChI=1S/C5H7F3O3/c1-4(11,2-3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)
InChIKey
JCJGOWYCFRASTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(F)(F)F)(O)C
Isomeric Smiles
O=C(O)CC(C(F)(F)F)(O)C
Calculated Properties
JChem
Acid pKa
3.606632
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3971014
LogD (pH = 7.4)
-2.8488958
Log P
0.49185896
Molar Refractivity
28.8038
Polarizability
11.018744
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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