Molecule

ID:32972

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClNO₂
Molecular Mass
236.45052
Exact Mass
234.90356802
Charge
0
InChI
InChI=1S/C6H3BrClNO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
InChIKey
CSHIGVLXOXJJMY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1Cl)Br
Isomeric Smiles
c1c(nc(c(c1)C(=O)O)Cl)Br
Calculated Properties
JChem
Acid pKa
3.6069493
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32299903
LogD (pH = 7.4)
-1.128949
Log P
2.2116528
Molar Refractivity
45.4884
Polarizability
16.949888
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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