Molecule

ID:56796

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO₂
Molecular Mass
249.48904
Exact Mass
247.92396911
Charge
0
InChI
InChI=1S/C8H6BrClO2/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2
InChIKey
QDNSCGJICMXLIZ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)COc1cccc(c1)Br
Isomeric Smiles
C(=O)(COc1cc(Br)ccc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5956402
LogD (pH = 7.4)
2.5956402
Log P
2.5956402
Molar Refractivity
50.0871
Polarizability
19.610567
Polar Surface Area
26.3
Rotatable Bonds
3
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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