Molecule

ID:18397

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃F₃N₂O
Molecular Mass
246.2289296
Exact Mass
246.09799771
Charge
0
InChI
InChI=1S/C11H13F3N2O/c12-11(13,14)9-7-8(15)1-2-10(9)16-3-5-17-6-4-16/h1-2,7H,3-6,15H2
InChIKey
WRKWRSUBQVBAQB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)N1CCOCC1
Isomeric Smiles
c1(C(F)(F)F)c(N2CCOCC2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8251668
LogD (pH = 7.4)
1.9105062
Log P
1.9117117
Molar Refractivity
60.2352
Polarizability
21.117367
Polar Surface Area
38.49
Rotatable Bonds
2
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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