Molecule

ID:93092

General Information
Structure
Molecular Formula
C₈H₈BrFO
Molecular Mass
219.0509232
Exact Mass
217.9742551
Charge
0
InChI
InChI=1S/C8H8BrFO/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3
InChIKey
MGGMXOCLNXDSEQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)F)CBr
Isomeric Smiles
BrCc1c(cc(cc1)OC)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7310138
LogD (pH = 7.4)
2.7310138
Log P
2.7310138
Molar Refractivity
45.588
Polarizability
17.209585
Polar Surface Area
9.23
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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