Molecule

ID:69159

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(8)9-5(3)6(10)11/h1-2H,(H,10,11)
InChIKey
RDZPMWLHALUNCD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(n1)C(=O)O)Br
Isomeric Smiles
c1(c(ccc(n1)Cl)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2625875
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1734412
LogD (pH = 7.4)
-1.041829
Log P
2.3919811
Molar Refractivity
44.2742
Polarizability
16.894976
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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