Molecule
ID:22078
General Information
Molecular Formula
C₁₁H₁₃F₃N₂O
Molecular Mass
246.2289296
Exact Mass
246.09799771
Charge
0
InChI
InChI=1S/C11H13F3N2O/c12-11(13,14)8-1-2-10(15-7-8)16-5-3-9(17)4-6-16/h1-2,7,9,17H,3-6H2
InChIKey
DLAYRTOUIFQCOR-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1(cnc(cc1)N1CCC(CC1)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.177715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4611406
LogD (pH = 7.4)
1.6508803
Log P
1.6539829
Molar Refractivity
58.3412
Polarizability
20.877573
Polar Surface Area
36.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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