Molecule

ID:7640

General Information
Structure
Molecular Formula
C₉H₆F₄O₂
Molecular Mass
222.1363528
Exact Mass
222.03039231
Charge
0
InChI
InChI=1S/C9H6F4O2/c10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
ZVXIGDPHHXXMMF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)cccc1C(F)(F)F
Isomeric Smiles
c1ccc(c(c1C(F)(F)F)CC(=O)O)F
Calculated Properties
JChem
Acid pKa
3.2865927
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4359737
LogD (pH = 7.4)
-0.79736143
Log P
2.6315446
Molar Refractivity
43.5557
Polarizability
15.755153
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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