Molecule

ID:99016

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₁₃O₂
Molecular Mass
392.1140416
Exact Mass
392.00819626
Charge
0
InChI
InChI=1S/C9H5F13O2/c10-4(11,2-1-3(23)24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2,(H,23,24)
InChIKey
AAEJJSZYNKXKSW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(C(F)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)CCC(=O)O)F
Calculated Properties
JChem
Acid pKa
-0.82967556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8760102
LogD (pH = 7.4)
0.8753316
Log P
4.4047904
Molar Refractivity
46.4085
Polarizability
17.958796
Polar Surface Area
37.3
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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