Molecule

ID:65613

General Information
Structure
Molecular Formula
C₅H₄BrClN₂
Molecular Mass
207.45566
Exact Mass
205.92463782
Charge
0
InChI
InChI=1S/C5H4BrClN2/c6-3-1-2-4(8)9-5(3)7/h1-2H,(H2,8,9)
InChIKey
BUTBOALODZMXJV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(n1)Cl)Br
Isomeric Smiles
c1c(nc(c(c1)Br)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1140528
LogD (pH = 7.4)
2.114079
Log P
2.1140795
Molar Refractivity
42.4039
Polarizability
15.52939
Polar Surface Area
38.91
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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