Molecule

ID:97882

General Information
Structure
Molecular Formula
C₇H₁₂F₃NO
Molecular Mass
183.1714896
Exact Mass
183.08709867
Charge
0
InChI
InChI=1S/C7H12F3NO/c8-7(9,10)6(12)5-2-1-3-11-4-5/h5-6,11-12H,1-4H2
InChIKey
NKVGSTBMABUXRA-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)C1CCCNC1
Isomeric Smiles
N1CCCC(C1)C(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.256216
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5743856
LogD (pH = 7.4)
-1.8381281
Log P
0.3961811
Molar Refractivity
38.2572
Polarizability
14.512119
Polar Surface Area
32.26
Rotatable Bonds
2
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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