Molecule

ID:6824

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClO₂
Molecular Mass
235.46246
Exact Mass
233.90831905
Charge
0
InChI
InChI=1S/C7H4BrClO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey
RBCPJQQJBAQSOU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)Br
Isomeric Smiles
OC(=O)c1c(Br)ccc(c1)Cl
Calculated Properties
JChem
Acid pKa
3.0707102
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.60590565
LogD (pH = 7.4)
-0.46194556
Log P
3.003626
Molar Refractivity
45.7418
Polarizability
17.59579
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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