Molecule

ID:9361

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₂
Molecular Mass
172.1288464
Exact Mass
172.03358587
Charge
0
InChI
InChI=1S/C8H6F2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
InChIKey
QPKZIGHNRLZBCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1F)F
Isomeric Smiles
c1c(cc(c(c1)CC(=O)O)F)F
Calculated Properties
JChem
Acid pKa
3.2255516
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.35685846
LogD (pH = 7.4)
-1.5444402
Log P
1.896398
Molar Refractivity
37.7984
Polarizability
14.076544
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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