Molecule

ID:9697

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₅O₂
Molecular Mass
226.100236
Exact Mass
226.00532044
Charge
0
InChI
InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
InChIKey
LGCODSNZJOVMHV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.1399784
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8111883
LogD (pH = 7.4)
-1.1969638
Log P
2.324504
Molar Refractivity
38.4476
Polarizability
13.917372
Polar Surface Area
37.3
Rotatable Bonds
2
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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