Molecule

ID:15431

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₂
Molecular Mass
172.1288464
Exact Mass
172.03358587
Charge
0
InChI
InChI=1S/C8H6F2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChIKey
KBSLGHDKSCGXKQ-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)cc(cc1F)C=O
Isomeric Smiles
c1(c(cc(cc1F)C=O)F)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8134807
LogD (pH = 7.4)
1.8134807
Log P
1.8134807
Molar Refractivity
39.538
Polarizability
14.2722845
Polar Surface Area
26.3
Rotatable Bonds
2
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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