Molecule

ID:94261

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂F₃NO₂
Molecular Mass
199.1708896
Exact Mass
199.08201329
Charge
0
InChI
InChI=1S/C7H12F3NO2/c1-2-3-4-6(11,5(12)13)7(8,9)10/h2-4,11H2,1H3,(H,12,13)
InChIKey
OAWIVBGWGYNPOM-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C(F)(F)F)(C(=O)O)N
Isomeric Smiles
NC(C(F)(F)F)(CCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8649415
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.060354576
LogD (pH = 7.4)
-1.3910103
Log P
0.60932326
Molar Refractivity
39.6381
Polarizability
15.250335
Polar Surface Area
63.32
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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