Molecule

ID:42546

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClF₃NO₄
Molecular Mass
339.6948296
Exact Mass
339.04852024
Charge
0
InChI
InChI=1S/C13H13ClF3NO4/c1-3-21-11(19)9(12(20)22-4-2)10-8(14)5-7(6-18-10)13(15,16)17/h5-6,9H,3-4H2,1-2H3
InChIKey
VRPNAVYQHJYROG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ncc(cc1Cl)C(F)(F)F)C(=O)OCC
Isomeric Smiles
C(c1ncc(cc1Cl)C(F)(F)F)(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.4559
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0010831
LogD (pH = 7.4)
2.9973478
Log P
3.001148
Molar Refractivity
70.9423
Polarizability
27.220789
Polar Surface Area
65.49
Rotatable Bonds
8
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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