Molecule

ID:19712

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₃NO
Molecular Mass
259.2674496
Exact Mass
259.1183988
Charge
0
InChI
InChI=1S/C13H16F3NO/c14-13(15,16)10-5-6-12(11(17)7-10)18-8-9-3-1-2-4-9/h5-7,9H,1-4,8,17H2
InChIKey
FGDCKQJXUNXUFQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1OCC1CCCC1)C(F)(F)F
Isomeric Smiles
C(c1cc(c(OCC2CCCC2)cc1)N)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5308204
LogD (pH = 7.4)
3.5341687
Log P
3.5342116
Molar Refractivity
64.3393
Polarizability
23.547897
Polar Surface Area
35.25
Rotatable Bonds
4
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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