Molecule

ID:90090

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClO₂
Molecular Mass
235.46246
Exact Mass
233.90831905
Charge
0
InChI
InChI=1S/C7H4BrClO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H
InChIKey
KNOYZLVIXXBBIB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Cl)cc(c1O)Br
Isomeric Smiles
O=Cc1cc(cc(c1O)Br)Cl
Calculated Properties
JChem
Acid pKa
6.539144
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3673403
LogD (pH = 7.4)
2.5140326
Log P
3.4049802
Molar Refractivity
47.0505
Polarizability
17.749022
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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