Molecule

ID:94046

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrFO₂
Molecular Mass
247.0610232
Exact Mass
245.96916972
Charge
0
InChI
InChI=1S/C9H8BrFO2/c1-13-6-2-3-7(8(11)4-6)9(12)5-10/h2-4H,5H2,1H3
InChIKey
OKLFPKDKQYVRNJ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1F)OC
Isomeric Smiles
BrCC(=O)c1c(cc(cc1)OC)F
Calculated Properties
JChem
Acid pKa
14.881442
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.238763
LogD (pH = 7.4)
2.238763
Log P
2.238763
Molar Refractivity
50.8771
Polarizability
19.187723
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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