Molecule

ID:97162

General Information
Structure
MolImage
Molecular Formula
C₆H₇F₃O₂
Molecular Mass
168.1137896
Exact Mass
168.03981412
Charge
0
InChI
InChI=1S/C6H7F3O2/c1-2-4(10)3-5(11)6(7,8)9/h2-3H2,1H3
InChIKey
SBRYTXXHTKCMFT-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)CC(=O)C(F)(F)F
Isomeric Smiles
FC(C(=O)CC(=O)CC)(F)F
Calculated Properties
JChem
Acid pKa
4.6473665
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2533275
LogD (pH = 7.4)
-0.45559466
Log P
2.1609983
Molar Refractivity
31.7271
Polarizability
11.632205
Polar Surface Area
34.14
Rotatable Bonds
4
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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