Molecule

ID:9362

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₂
Molecular Mass
172.1288464
Exact Mass
172.03358587
Charge
0
InChI
InChI=1S/C8H6F2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
FKCRTRYQHZHXES-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(F)ccc1F
Isomeric Smiles
c1(ccc(c(c1)CC(=O)O)F)F
Calculated Properties
JChem
Acid pKa
3.223018
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.35924497
LogD (pH = 7.4)
-1.5449067
Log P
1.896398
Molar Refractivity
37.7984
Polarizability
14.0769
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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