Molecule

ID:97495

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃F₃O₃
Molecular Mass
226.1929296
Exact Mass
226.08167894
Charge
0
InChI
InChI=1S/C9H13F3O3/c10-9(11,12)7(8(13)14)5-6-3-1-2-4-15-6/h6-7H,1-5H2,(H,13,14)
InChIKey
NNERFLUWPQXZJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(F)(F)F)CC1CCCCO1
Isomeric Smiles
O1CCCCC1CC(C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.0421004
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47664878
LogD (pH = 7.4)
-1.1886016
Log P
1.9457532
Molar Refractivity
45.8707
Polarizability
17.420143
Polar Surface Area
46.53
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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