Molecule

ID:6434

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFO
Molecular Mass
217.0350432
Exact Mass
215.95860503
Charge
0
InChI
InChI=1S/C8H6BrFO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
InChIKey
QDNWNJSLWKHNTM-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccccc1F
Isomeric Smiles
c1ccc(c(c1)C(=O)CBr)F
Calculated Properties
JChem
Acid pKa
14.691785
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3964343
LogD (pH = 7.4)
2.3964343
Log P
2.3964343
Molar Refractivity
44.4139
Polarizability
16.623798
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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