Molecule

ID:12080

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃F₃₁O
Molecular Mass
800.1449192
Exact Mass
799.96888954
Charge
0
InChI
InChI=1S/C16H3F31O/c17-2(18,1-48)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/h48H,1H2
InChIKey
KOOXQXFAIXTUHZ-UHFFFAOYSA-N
Canonic Smiles
OCC(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(CO)(F)F)(F)(F)C(C(F)(F)C(C(C(C(F)(F)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
Calculated Properties
JChem
Acid pKa
12.621079
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
10.245517
LogD (pH = 7.4)
10.245515
Log P
10.245517
Molar Refractivity
79.0634
Polarizability
31.835926
Polar Surface Area
20.23
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
No Data Available
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Molecule Details
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References
Bioactivity
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