Molecule

ID:12117

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂F₂₆O₂
Molecular Mass
708.1336632
Exact Mass
707.96396302
Charge
0
InChI
InChI=1S/C15H2F26O2/c16-4(17,6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)38)2(42)1-3(43)5(18,19)7(22,23)9(26,27)11(30,31)13(34,35)15(39,40)41/h1H2
InChIKey
VJPLPULMKIMOSI-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(C(C(=O)CC(=O)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
Calculated Properties
JChem
Acid pKa
2.842349
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.053733
LogD (pH = 7.4)
6.4330935
Log P
9.599218
Molar Refractivity
74.7904
Polarizability
29.273033
Polar Surface Area
34.14
Rotatable Bonds
14
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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