Molecule
ID:9325
General Information
Molecular Formula
C₄H₅F₃O₃
Molecular Mass
158.0759096
Exact Mass
158.01907868
Charge
0
InChI
InChI=1S/C4H5F3O3/c5-4(6,7)2(1-8)3(9)10/h2,8H,1H2,(H,9,10)
InChIKey
PKKMMANRRSONBS-UHFFFAOYSA-N
Canonic Smiles
OCC(C(F)(F)F)C(=O)O
Isomeric Smiles
O=C(C(CO)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.1993804
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1740108
LogD (pH = 7.4)
-3.3412533
Log P
0.10383235
Molar Refractivity
24.5523
Polarizability
9.312373
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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