Molecule

ID:98785

General Information
Structure
MolImage
Molecular Formula
C₁₇H₉F₂₃O₂
Molecular Mass
682.2154336
Exact Mass
682.02352859
Charge
0
InChI
InChI=1S/C17H9F23O2/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3
InChIKey
PVMWMBHAEVDBQR-UHFFFAOYSA-N
Canonic Smiles
CC(=C)C(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(=C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
9.277888
LogD (pH = 7.4)
9.277888
Log P
9.277888
Molar Refractivity
83.2736
Polarizability
32.222214
Polar Surface Area
26.3
Rotatable Bonds
15
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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