Molecule

ID:79505

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO₂
Molecular Mass
249.48904
Exact Mass
247.92396911
Charge
0
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
InChIKey
BIECSXCXIXHDBC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)ccc1Br
Isomeric Smiles
Clc1cc(c(cc1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.34952
LogD (pH = 7.4)
3.34952
Log P
3.34952
Molar Refractivity
50.5109
Polarizability
19.609127
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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