Molecule

ID:8364

General Information
Structure
MolImage
Molecular Formula
C₁₆HF₃₁O₂
Molecular Mass
814.1284392
Exact Mass
813.94815409
Charge
0
InChI
InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)
InChIKey
OJMBMWRMTMHMSZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(C(C(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)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
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)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
-5.1978626
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
7.1885133
LogD (pH = 7.4)
7.1885133
Log P
10.717981
Molar Refractivity
79.0059
Polarizability
32.057354
Polar Surface Area
37.3
Rotatable Bonds
15
Lipinski's Rule of Five
false
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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