Molecule

ID:19732

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆F₃NO₂
Molecular Mass
275.2668496
Exact Mass
275.11331342
Charge
0
InChI
InChI=1S/C13H16F3NO2/c14-13(15,16)9-4-5-12(11(17)7-9)19-8-10-3-1-2-6-18-10/h4-5,7,10H,1-3,6,8,17H2
InChIKey
PWQGZOHCWPKZHT-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1OCC1CCCCO1)C(F)(F)F
Isomeric Smiles
C(c1cc(c(OCC2OCCCC2)cc1)N)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7244875
LogD (pH = 7.4)
2.7276146
Log P
2.7276547
Molar Refractivity
66.051
Polarizability
24.313646
Polar Surface Area
44.48
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
No Data Available
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Molecule Details
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References
Bioactivity
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