Molecule

ID:96485

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆F₃NO₂
Molecular Mass
251.2454496
Exact Mass
251.11331342
Charge
0
InChI
InChI=1S/C11H16F3NO2/c1-10(2,3)9-15-7(5-4-6-16)8(17-9)11(12,13)14/h16H,4-6H2,1-3H3
InChIKey
PMETTXDVXUGAHR-UHFFFAOYSA-N
Canonic Smiles
OCCCc1nc(oc1C(F)(F)F)C(C)(C)C
Isomeric Smiles
o1c(c(nc1C(C)(C)C)CCCO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.9604645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4753835
LogD (pH = 7.4)
2.475384
Log P
2.475384
Molar Refractivity
56.5098
Polarizability
20.962498
Polar Surface Area
46.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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