Molecule

ID:6845

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂O₂
Molecular Mass
186.1554264
Exact Mass
186.04923594
Charge
0
InChI
InChI=1S/C9H8F2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
InChIKey
OPQFYGPAOVCNEQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1F)F
Isomeric Smiles
c1c(cc(c(c1)C(=O)OCC)F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6189346
LogD (pH = 7.4)
2.6189346
Log P
2.6189346
Molar Refractivity
43.2647
Polarizability
16.081985
Polar Surface Area
26.3
Rotatable Bonds
3
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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