Molecule

ID:71373

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClNO₂
Molecular Mass
236.45052
Exact Mass
234.90356802
Charge
0
InChI
InChI=1S/C6H3BrClNO2/c7-3-1-2-4(6(10)11)9-5(3)8/h1-2H,(H,10,11)
InChIKey
SEBJRHGSFJEWFZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(n1)Cl)Br
Isomeric Smiles
c1(c(ccc(n1)C(=O)O)Br)Cl
Calculated Properties
JChem
Acid pKa
3.5763395
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47372165
LogD (pH = 7.4)
-0.9591987
Log P
2.3919811
Molar Refractivity
44.2742
Polarizability
16.906658
Polar Surface Area
50.19
Rotatable Bonds
1
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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