Molecule

ID:71378

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClNO₂
Molecular Mass
236.45052
Exact Mass
234.90356802
Charge
0
InChI
InChI=1S/C6H3BrClNO2/c7-5-3(8)1-2-4(9-5)6(10)11/h1-2H,(H,10,11)
InChIKey
QZGHYAQILPBFJR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(n1)Br)Cl
Isomeric Smiles
c1(c(ccc(n1)C(=O)O)Cl)Br
Calculated Properties
JChem
Acid pKa
3.6176646
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.49894255
LogD (pH = 7.4)
-0.95949274
Log P
2.377326
Molar Refractivity
44.0551
Polarizability
16.914028
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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