Molecule

ID:109363

General Information
Structure
MolImage
Molecular Formula
C₇H₆Br₂O₃
Molecular Mass
297.92874
Exact Mass
295.86836805
Charge
0
InChI
InChI=1S/C7H6Br2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1,10-12H,2H2
InChIKey
GKZCMEUEEFOXIJ-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(O)c(c(c1Br)Br)O
Isomeric Smiles
OCc1cc(O)c(O)c(Br)c1Br
Calculated Properties
JChem
Acid pKa
7.5203414
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.1321783
LogD (pH = 7.4)
1.8937913
Log P
2.1362708
Molar Refractivity
52.0813
Polarizability
20.156431
Polar Surface Area
60.69
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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