Molecule

ID:6537

General Information
Structure
Molecular Formula
C₁₃H₁₄F₆O₄
Molecular Mass
348.2382792
Exact Mass
348.07962825
Charge
0
InChI
InChI=1S/C13H14F6O4/c1-7(2)9(20)22-5-11(14,15)13(18,19)12(16,17)6-23-10(21)8(3)4/h1,3,5-6H2,2,4H3
InChIKey
KVQKTWAXEMSAGH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C)C)OCC(C(C(COC(=O)C(=C)C)(F)F)(F)F)(F)F
Isomeric Smiles
O=C(OCC(C(C(COC(=O)C(=C)C)(F)F)(F)F)(F)F)C(=C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5458536
LogD (pH = 7.4)
4.5458536
Log P
4.5458536
Molar Refractivity
64.8702
Polarizability
24.961605
Polar Surface Area
52.6
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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