Molecule

ID:52980

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrO₃
Molecular Mass
229.0275
Exact Mass
227.94220602
Charge
0
InChI
InChI=1S/C8H5BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,(H,11,12)
InChIKey
BCGITRTXBFIXCC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)c1ccccc1Br
Isomeric Smiles
C(=O)(C(=O)c1c(cccc1)Br)O
Calculated Properties
JChem
Acid pKa
1.6421231
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.103961
LogD (pH = 7.4)
-1.2676843
Log P
2.2592402
Molar Refractivity
45.8785
Polarizability
17.59209
Polar Surface Area
54.37
Rotatable Bonds
2
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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