Molecule

ID:6967

General Information
Structure
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey
BJGKVCKGUBYULR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1C)Br
Isomeric Smiles
c1cc(c(c(c1)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8343508
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2439771
LogD (pH = 7.4)
-0.333267
Log P
2.9130027
Molar Refractivity
45.9782
Polarizability
17.328505
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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