Molecule

ID:6831

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO₂
Molecular Mass
249.48904
Exact Mass
247.92396911
Charge
0
InChI
InChI=1S/C8H6BrClO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
ZPSZXWVBMOMXED-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Cl)ccc1Br
Isomeric Smiles
c1(ccc(c(c1)CC(=O)O)Br)Cl
Calculated Properties
JChem
Acid pKa
2.8760114
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.40965936
LogD (pH = 7.4)
-0.50379556
Log P
2.9837914
Molar Refractivity
49.7932
Polarizability
19.403294
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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