Molecule

ID:6964

General Information
Structure
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
LSRTWJCYIWGKCQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Br)C
Isomeric Smiles
c1cc(c(c(c1)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.256583
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6890276
LogD (pH = 7.4)
-0.5219381
Log P
2.9130027
Molar Refractivity
45.9782
Polarizability
17.33031
Polar Surface Area
37.3
Rotatable Bonds
1
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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