Molecule

ID:6989

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆F₂₀O₂
Molecular Mass
574.153604
Exact Mass
574.00484383
Charge
0
InChI
InChI=1S/C13H6F20O2/c1-2-35-4(34)6(18,19)8(22,23)10(26,27)12(30,31)13(32,33)11(28,29)9(24,25)7(20,21)5(16,17)3(14)15/h3H,2H2,1H3
InChIKey
JQORHOKRJWQEIB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(C(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.78678
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
7.2287087
LogD (pH = 7.4)
7.2287087
Log P
7.2287087
Molar Refractivity
64.2939
Polarizability
25.598093
Polar Surface Area
26.3
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation