Molecule

ID:65416

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO
Molecular Mass
247.51622
Exact Mass
245.94470456
Charge
0
InChI
InChI=1S/C9H8BrClO/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
PLTQBSSKEGUDLB-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)Cl)Cc1ccccc1
Isomeric Smiles
c1cc(ccc1)CC(C(=O)Cl)Br
Calculated Properties
JChem
Acid pKa
18.014423
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2579136
LogD (pH = 7.4)
3.2579136
Log P
3.2579136
Molar Refractivity
53.3518
Polarizability
20.565474
Polar Surface Area
17.07
Rotatable Bonds
3
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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