Molecule

ID:6825

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClO₂
Molecular Mass
235.46246
Exact Mass
233.90831905
Charge
0
InChI
InChI=1S/C7H4BrClO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
InChIKey
NLEPZGNUPNMRGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)Br)Cl
Isomeric Smiles
c1cc(cc(c1Cl)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9536176
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4495655
LogD (pH = 7.4)
-0.18144043
Log P
3.003626
Molar Refractivity
45.7418
Polarizability
17.611025
Polar Surface Area
37.3
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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