Molecule

ID:76005

General Information
Structure
Molecular Formula
C₅H₂BrClO₂
Molecular Mass
209.42518
Exact Mass
207.89266898
Charge
0
InChI
InChI=1S/C5H2BrClO2/c6-4-3(5(7)8)1-2-9-4/h1-2H
InChIKey
CPMHUPWXUHNMPF-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccoc1Br
Isomeric Smiles
o1c(c(cc1)C(=O)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.773512
LogD (pH = 7.4)
1.773512
Log P
1.773512
Molar Refractivity
37.0909
Polarizability
14.253829
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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