Molecule

ID:23893

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClO₂
Molecular Mass
235.46246
Exact Mass
233.90831905
Charge
0
InChI
InChI=1S/C7H4BrClO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey
URGXUQODOUMRFP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)cccc1Br
Isomeric Smiles
c1ccc(c(c1Cl)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
2.2382517
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.07087882
LogD (pH = 7.4)
-0.5158333
Log P
3.003626
Molar Refractivity
45.7418
Polarizability
17.613756
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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