Molecule

ID:6415

General Information
Structure
MolImage
Molecular Formula
C₇H₉F₃O₃
Molecular Mass
198.1397696
Exact Mass
198.05037881
Charge
0
InChI
InChI=1S/C7H9F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4H,3H2,1-2H3
InChIKey
XLBGYZLICFMDDS-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)CC(=O)C(F)(F)F)C
Isomeric Smiles
O=C(CC(=O)OC(C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.020158
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0488057
LogD (pH = 7.4)
1.9568318
Log P
2.050114
Molar Refractivity
37.4856
Polarizability
14.196097
Polar Surface Area
43.37
Rotatable Bonds
5
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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