Molecule

ID:99830

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₂
Molecular Mass
172.1288464
Exact Mass
172.03358587
Charge
0
InChI
InChI=1S/C8H6F2O2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
LDMHYYGJZWDBQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(F)c(cc1C)F
Isomeric Smiles
O=C(c1c(cc(c(c1)F)F)C)O
Calculated Properties
JChem
Acid pKa
3.787356
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7152453
LogD (pH = 7.4)
-0.8384896
Log P
2.429654
Molar Refractivity
38.7882
Polarizability
13.98504
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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