Molecule

ID:53897

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrClNO
Molecular Mass
220.45112
Exact Mass
218.9086534
Charge
0
InChI
InChI=1S/C6H3BrClNO/c7-4-1-2-5(6(8)10)9-3-4/h1-3H
InChIKey
IJJINPZOASSMGD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)Cl
Isomeric Smiles
c1(cnc(cc1)C(=O)Cl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1010876
LogD (pH = 7.4)
2.1010888
Log P
2.101089
Molar Refractivity
42.2666
Polarizability
16.250568
Polar Surface Area
29.96
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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