Molecule

ID:97505

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁F₃O₃
Molecular Mass
212.1663496
Exact Mass
212.06602887
Charge
0
InChI
InChI=1S/C8H11F3O3/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)
InChIKey
FQJZEDBSHBNUMD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(F)(F)F)CC1CCCO1
Isomeric Smiles
O1CCCC1CC(C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.8915436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.112661004
LogD (pH = 7.4)
-1.7166936
Log P
1.5011846
Molar Refractivity
41.2697
Polarizability
15.652645
Polar Surface Area
46.53
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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