Molecule

ID:87557

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClO
Molecular Mass
233.48964
Exact Mass
231.92905449
Charge
0
InChI
InChI=1S/C8H6BrClO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
InChIKey
FVJMYXDLWAEIKP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)C)Cl
Isomeric Smiles
O=C(c1c(ccc(c1)Br)Cl)C
Calculated Properties
JChem
Acid pKa
15.479657
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9036906
LogD (pH = 7.4)
2.9036906
Log P
2.9036906
Molar Refractivity
48.8884
Polarizability
18.846207
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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