Molecule

ID:84208

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO₂
Molecular Mass
249.48904
Exact Mass
247.92396911
Charge
0
InChI
InChI=1S/C8H6BrClO2/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3
InChIKey
RZCQJXVXRYIJQE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)Cl)Br
Isomeric Smiles
O=C(c1cc(ccc1Br)OC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7752397
LogD (pH = 7.4)
2.7752397
Log P
2.7752397
Molar Refractivity
51.2587
Polarizability
19.58726
Polar Surface Area
26.3
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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