Molecule

ID:68604

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFO
Molecular Mass
217.0350432
Exact Mass
215.95860503
Charge
0
InChI
InChI=1S/C8H6BrFO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
InChIKey
GSLFYQYBXIVNLS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc(c1F)Br
Isomeric Smiles
C(=O)(C)c1c(c(ccc1)Br)F
Calculated Properties
JChem
Acid pKa
15.175436
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.442348
LogD (pH = 7.4)
2.442348
Log P
2.442348
Molar Refractivity
44.3
Polarizability
16.714167
Polar Surface Area
17.07
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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