Molecule

ID:63556

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrClN₂
Molecular Mass
207.45566
Exact Mass
205.92463782
Charge
0
InChI
InChI=1S/C5H4BrClN2/c6-3-2-9-5(8)1-4(3)7/h1-2H,(H2,8,9)
InChIKey
DDOFUMWLNSICHU-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(c1)Cl)Br
Isomeric Smiles
c1(cnc(cc1Cl)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8777782
LogD (pH = 7.4)
1.8936952
Log P
1.8939023
Molar Refractivity
41.3426
Polarizability
15.477341
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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