Molecule

ID:99024

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₁₃O
Molecular Mass
376.1146416
Exact Mass
376.01328164
Charge
0
InChI
InChI=1S/C9H5F13O/c1-3(23)2-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3
InChIKey
RRFHTSQSIQEIHY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(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)CC(=O)C)F
Calculated Properties
JChem
Acid pKa
10.130602
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.674446
LogD (pH = 7.4)
4.67365
Log P
4.674456
Molar Refractivity
45.0942
Polarizability
17.300419
Polar Surface Area
17.07
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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