Molecule

ID:88118

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrClO₂
Molecular Mass
247.47316
Exact Mass
245.90831905
Charge
0
InChI
InChI=1S/C8H4BrClO2/c9-6-2-4(10)1-5-7(11)3-12-8(5)6/h1-2H,3H2
InChIKey
SSONNUKQVUJKHI-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)c2c(c1)C(=O)CO2
Isomeric Smiles
O1CC(=O)c2cc(cc(c12)Br)Cl
Calculated Properties
JChem
Acid pKa
7.8513794
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4454215
LogD (pH = 7.4)
2.3160396
Log P
2.4473484
Molar Refractivity
48.7925
Polarizability
18.918268
Polar Surface Area
26.3
Rotatable Bonds
0
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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