Molecule

ID:89830

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₂
Molecular Mass
215.04398
Exact Mass
213.96294146
Charge
0
InChI
InChI=1S/C8H7BrO2/c1-5(10)8-6(9)3-2-4-7(8)11/h2-4,11H,1H3
InChIKey
XESQSKZNMZZAEQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(O)cccc1Br
Isomeric Smiles
O=C(c1c(cccc1Br)O)C
Calculated Properties
JChem
Acid pKa
8.559869
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6457052
LogD (pH = 7.4)
2.617247
Log P
2.6460807
Molar Refractivity
46.0645
Polarizability
17.554907
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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