Molecule

ID:65496

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO₂
Molecular Mass
249.48904
Exact Mass
247.92396911
Charge
0
InChI
InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-3-1-2-4-6(5)10/h1-4,7H,(H,11,12)
InChIKey
XHAPROULWZYBGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1Cl)Br
Isomeric Smiles
C(=O)(C(c1c(cccc1)Cl)Br)O
Calculated Properties
JChem
Acid pKa
2.734759
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3429451
LogD (pH = 7.4)
-0.45884827
Log P
3.0399675
Molar Refractivity
49.5431
Polarizability
19.326685
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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