Molecule

ID:97491

General Information
Structure
Molecular Formula
C₉H₁₄F₃NO₂
Molecular Mass
225.2081696
Exact Mass
225.09766335
Charge
0
InChI
InChI=1S/C9H14F3NO2/c10-9(11,12)7(8(14)15)5-6-3-1-2-4-13-6/h6-7,13H,1-5H2,(H,14,15)
InChIKey
PQIQQLVQNDTREE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(F)(F)F)CC1CCCCN1
Isomeric Smiles
N1CCCCC1CC(C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.8604069
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8512559
LogD (pH = 7.4)
-0.84343255
Log P
-0.84344786
Molar Refractivity
47.5516
Polarizability
18.132719
Polar Surface Area
49.33
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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