Molecule

ID:56822

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrClN₂O
Molecular Mass
223.45506
Exact Mass
221.91955244
Charge
0
InChI
InChI=1S/C5H4BrClN2O/c1-9-2-3(6)4(8-9)5(7)10/h2H,1H3
InChIKey
LTARGXLMISJCPP-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(c(n1)C(=O)Cl)Br
Isomeric Smiles
c1(c(cn(n1)C)Br)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7466213
LogD (pH = 7.4)
1.7466214
Log P
1.7466214
Molar Refractivity
53.3269
Polarizability
15.861612
Polar Surface Area
34.89
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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