Molecule

ID:70155

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFO₂
Molecular Mass
233.0344432
Exact Mass
231.95351965
Charge
0
InChI
InChI=1S/C8H6BrFO2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKey
PAWQVTBBRAZDMG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1F)Br
Isomeric Smiles
C(=O)(Cc1c(c(ccc1)Br)F)O
Calculated Properties
JChem
Acid pKa
2.8379738
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.08526111
LogD (pH = 7.4)
-0.9684992
Log P
2.5224488
Molar Refractivity
45.2048
Polarizability
17.299917
Polar Surface Area
37.3
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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