Molecule

ID:93335

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₃NO
Molecular Mass
259.2674496
Exact Mass
259.1183988
Charge
0
InChI
InChI=1S/C13H16F3NO/c1-3-5-9(2)12(18)17-11-7-4-6-10(8-11)13(14,15)16/h4,6-9H,3,5H2,1-2H3,(H,17,18)
InChIKey
HZSKDVJCJDLPLQ-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(=O)Nc1cccc(c1)C(F)(F)F)C
Isomeric Smiles
N(c1cc(ccc1)C(F)(F)F)C(=O)C(CCC)C
Calculated Properties
JChem
Acid pKa
13.787494
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.221464
LogD (pH = 7.4)
4.221464
Log P
4.221464
Molar Refractivity
65.2981
Polarizability
23.645864
Polar Surface Area
29.1
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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