Molecule

ID:69946

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
InChIKey
WAKFRZBXTKUFIW-UHFFFAOYSA-N
Canonic Smiles
BrC(c1ccccc1)C(=O)O
Isomeric Smiles
C(=O)(C(Br)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.056772
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.025355695
LogD (pH = 7.4)
-1.0315294
Log P
2.4359229
Molar Refractivity
44.7383
Polarizability
17.336824
Polar Surface Area
37.3
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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