Molecule

ID:74178

General Information
Structure
Molecular Formula
C₉H₄BrClO₂
Molecular Mass
259.48386
Exact Mass
257.90831905
Charge
0
InChI
InChI=1S/C9H4BrClO2/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H
InChIKey
FGPAEHRRVKLUHA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(o2)C(=O)Cl
Isomeric Smiles
o1c(cc2cc(ccc12)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0120356
LogD (pH = 7.4)
3.0120356
Log P
3.0120356
Molar Refractivity
53.5141
Polarizability
21.338978
Polar Surface Area
30.21
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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