Molecule

ID:40490

General Information
Structure
Molecular Formula
C₉H₁₀F₃NO₃
Molecular Mass
237.1758096
Exact Mass
237.06127785
Charge
0
InChI
InChI=1S/C9H10F3NO3/c1-2-16-8(15)5-3-4-6(14)13-7(5)9(10,11)12/h2-4H2,1H3,(H,13,14)
InChIKey
QTHTZBDPNNJDRG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(NC(=O)CC1)C(F)(F)F
Isomeric Smiles
C1(=C(C(=O)OCC)CCC(=O)N1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.807588
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7186551
LogD (pH = 7.4)
0.7186402
Log P
0.7186553
Molar Refractivity
48.9895
Polarizability
17.977392
Polar Surface Area
55.4
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
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Molecule Details
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References
Bioactivity
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