Molecule

ID:9475

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃F₃₁O₂
Molecular Mass
828.1550192
Exact Mass
827.96380416
Charge
0
InChI
InChI=1S/C17H3F31O2/c1-50-2(49)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)48/h1H3
InChIKey
HFKIAPZSCAKSNP-UHFFFAOYSA-N
Canonic Smiles
COC(=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(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
10.863875
LogD (pH = 7.4)
10.863875
Log P
10.863875
Molar Refractivity
83.775
Polarizability
33.770233
Polar Surface Area
26.3
Rotatable Bonds
16
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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