Molecule

ID:6644

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂F₂₀O₄
Molecular Mass
590.109944
Exact Mass
589.96337294
Charge
0
InChI
InChI=1S/C12H2F20O4/c13-3(14,1(33)34)5(17,18)7(21,22)9(25,26)11(29,30)12(31,32)10(27,28)8(23,24)6(19,20)4(15,16)2(35)36/h(H,33,34)(H,35,36)
InChIKey
PJXYUQMFTNTTLI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
OC(=O)C(C(C(C(C(C(C(C(C(C(C(=O)O)(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
-5.4989057
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.31625956
LogD (pH = 7.4)
-0.31625962
Log P
6.742676
Molar Refractivity
61.1186
Polarizability
24.838657
Polar Surface Area
74.6
Rotatable Bonds
11
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
References
Bioactivity
Navigation