Molecule

ID:12174

General Information
Structure
MolImage
Molecular Formula
C₃H₃F₃O₄
Molecular Mass
160.0487296
Exact Mass
159.99834324
Charge
0
InChI
InChI=1S/C3HF3O3.H2O/c4-3(5,6)1(7)2(8)9;/h(H,8,9);1H2
InChIKey
DVIOGFLGQOLWTD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)C(=O)O.O
Isomeric Smiles
C(C(=O)C(=O)O)(F)(F)F.O
Calculated Properties
JChem
Acid pKa
1.5740039
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1847847
LogD (pH = 7.4)
-2.329077
Log P
1.1982026
Molar Refractivity
18.9999
Polarizability
7.165926
Polar Surface Area
54.37
Rotatable Bonds
2
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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