Molecule

ID:87806

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClO₂
Molecular Mass
235.46246
Exact Mass
233.90831905
Charge
0
InChI
InChI=1S/C7H4BrClO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
PBRRUJWXRUGGAW-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)cc(c1)C(=O)O
Isomeric Smiles
OC(=O)c1cc(cc(c1)Cl)Br
Calculated Properties
JChem
Acid pKa
3.7559586
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.258885
LogD (pH = 7.4)
-0.27842966
Log P
3.003626
Molar Refractivity
45.7418
Polarizability
17.594889
Polar Surface Area
37.3
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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