Molecule

ID:9488

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₆O₂
Molecular Mass
258.1172792
Exact Mass
258.01154869
Charge
0
InChI
InChI=1S/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)
InChIKey
XZNLSDPNMNWCRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
OC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.1507754
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.2572996
LogD (pH = 7.4)
-0.13474236
Log P
3.3865256
Molar Refractivity
45.2616
Polarizability
15.783888
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation