Molecule

ID:8979

General Information
Structure
Molecular Formula
C₈H₄F₂O₃
Molecular Mass
186.1123664
Exact Mass
186.01285043
Charge
0
InChI
InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H
InChIKey
NIBFJPXGNVPNHK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc2c1OC(O2)(F)F
Isomeric Smiles
c1cc(c2c(c1)OC(O2)(F)F)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.701726
LogD (pH = 7.4)
2.701726
Log P
2.701726
Molar Refractivity
36.4788
Polarizability
14.425686
Polar Surface Area
35.53
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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