Molecule

ID:12359

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClO₂
Molecular Mass
235.46246
Exact Mass
233.90831905
Charge
0
InChI
InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
FGERXQWKKIVFQG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)Cl
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)Cl)Br
Calculated Properties
JChem
Acid pKa
2.9233675
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47174233
LogD (pH = 7.4)
-0.4793856
Log P
3.003626
Molar Refractivity
45.7418
Polarizability
17.609678
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation