Molecule

ID:79495

General Information
Structure
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey
KMFJVYMFCAIRAN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)Br
Isomeric Smiles
Brc1cc(ccc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7454753
LogD (pH = 7.4)
2.7454753
Log P
2.7454753
Molar Refractivity
45.7061
Polarizability
17.622332
Polar Surface Area
26.3
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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