Molecule
ID:42811
General Information
Molecular Formula
C₈H₈BrFO
Molecular Mass
219.0509232
Exact Mass
217.9742551
Charge
0
InChI
InChI=1S/C8H8BrFO/c1-5-3-6(9)7(10)4-8(5)11-2/h3-4H,1-2H3
InChIKey
JJYAQJFSDSHSJY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(F)c(cc1C)Br
Isomeric Smiles
c1c(c(cc(c1OC)C)Br)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2404504
LogD (pH = 7.4)
3.2404504
Log P
3.2404504
Molar Refractivity
45.4016
Polarizability
17.238203
Polar Surface Area
9.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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