Molecule

ID:96261

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄F₆N₂O₃
Molecular Mass
312.2094792
Exact Mass
312.09086164
Charge
0
InChI
InChI=1S/C9H14F6N2O3/c1-3-20-6(18)17-7(8(10,11)12,9(13,14)15)16-4-5-19-2/h16H,3-5H2,1-2H3,(H,17,18)
InChIKey
IGBXMILYQVKMDM-UHFFFAOYSA-N
Canonic Smiles
COCCNC(C(F)(F)F)(C(F)(F)F)NC(=O)OCC
Isomeric Smiles
N(C(C(F)(F)F)(C(F)(F)F)NCCOC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.552664
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2250938
LogD (pH = 7.4)
2.030634
Log P
2.2284853
Molar Refractivity
55.2481
Polarizability
20.924257
Polar Surface Area
59.59
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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