Molecule

ID:16379

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
DWXSYDKEWORWBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccccc1Br
Isomeric Smiles
c1cccc(c1Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1436336
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.04968914
LogD (pH = 7.4)
-1.0750955
Log P
2.3797467
Molar Refractivity
44.9884
Polarizability
17.418839
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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