Molecule

ID:70915

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO₂
Molecular Mass
249.48904
Exact Mass
247.92396911
Charge
0
InChI
InChI=1S/C8H6BrClO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
InChIKey
BWAQWLHENYXBOQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1Br)Cl
Isomeric Smiles
C(=O)(Cc1c(cc(cc1)Cl)Br)O
Calculated Properties
JChem
Acid pKa
2.8758326
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4095008
LogD (pH = 7.4)
-0.503812
Log P
2.9837914
Molar Refractivity
49.7932
Polarizability
19.404627
Polar Surface Area
37.3
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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