Molecule

ID:98788

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₁₅O₂
Molecular Mass
482.185408
Exact Mass
482.03630283
Charge
0
InChI
InChI=1S/C13H9F15O2/c1-5(2)6(29)30-4-3-7(14,15)9(17,18)11(21,22)10(19,20)8(16,12(23,24)25)13(26,27)28/h1,3-4H2,2H3
InChIKey
SAIYGCOTLRCBJP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C)C)OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(F)(F)C(C(CCOC(=O)C(=C)C)(F)F)(F)F)(F)C(C(F)(F)F)(C(F)(F)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.475317
LogD (pH = 7.4)
6.475317
Log P
6.475317
Molar Refractivity
64.6016
Polarizability
24.65426
Polar Surface Area
26.3
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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