Molecule

ID:94445

General Information
Structure
MolImage
Molecular Formula
C₆H₉F₃O₂
Molecular Mass
170.1296696
Exact Mass
170.05546419
Charge
0
InChI
InChI=1S/C6H9F3O2/c1-5(2,4(10)11)3-6(7,8)9/h3H2,1-2H3,(H,10,11)
InChIKey
GCPLLNZGWOPZLF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CC(F)(F)F)(C)C
Isomeric Smiles
O=C(O)C(C)(C)CC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.8402894
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5476276
LogD (pH = 7.4)
-1.0324948
Log P
2.2109208
Molar Refractivity
31.7304
Polarizability
11.989677
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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