Molecule

ID:94606

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅F₃O₂
Molecular Mass
260.2522096
Exact Mass
260.10241438
Charge
0
InChI
InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
InChIKey
VYKSRLDHXQURKA-UHFFFAOYSA-N
Canonic Smiles
COCCCCC(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
O(CCCCC(=O)c1ccc(cc1)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
16.792934
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2048628
LogD (pH = 7.4)
3.2048628
Log P
3.2048628
Molar Refractivity
62.9433
Polarizability
23.232315
Polar Surface Area
26.3
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation