Molecule

ID:45977

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃NO₃
Molecular Mass
277.2396696
Exact Mass
277.09257797
Charge
0
InChI
InChI=1S/C10H13NO.C2HF3O2/c1-2-4-9(5-3-1)8-12-10-6-11-7-10;3-2(4,5)1(6)7/h1-5,10-11H,6-8H2;(H,6,7)
InChIKey
RXISKMXAHAAKCL-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)OCc1ccccc1.OC(=O)C(F)(F)F
Isomeric Smiles
c1cccc(c1)COC1CNC1.O=C(C(F)(F)F)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5817765
LogD (pH = 7.4)
-0.008801762
Log P
1.3728613
Molar Refractivity
48.0507
Polarizability
19.190552
Polar Surface Area
21.26
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
Molecule Details
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References
Bioactivity
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