Molecule

ID:65317

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄F₃NO₃
Molecular Mass
253.2182696
Exact Mass
253.09257797
Charge
0
InChI
InChI=1S/C7H11NO2.C3H3F3O/c9-6(10)5-1-7(2-5)3-8-4-7;1-2(7)3(4,5)6/h5,8H,1-4H2,(H,9,10);1H3
InChIKey
DZWRPYVKZKPPMZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(F)(F)F.OC(=O)C1CC2(C1)CNC2
Isomeric Smiles
C12(CC(C1)C(=O)O)CNC2.O=C(C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.2343135
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6195416
LogD (pH = 7.4)
-2.6012526
Log P
-2.6013637
Molar Refractivity
35.3878
Polarizability
14.237042
Polar Surface Area
49.33
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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