Molecule

ID:43834

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrClN₂
Molecular Mass
207.45566
Exact Mass
205.92463782
Charge
0
InChI
InChI=1S/C5H4BrClN2/c6-4-3(8)1-2-9-5(4)7/h1-2H,(H2,8,9)
InChIKey
KTWAUKYSQFZIET-UHFFFAOYSA-N
Canonic Smiles
Nc1ccnc(c1Br)Cl
Isomeric Smiles
c1(c(nccc1N)Cl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5147021
LogD (pH = 7.4)
1.5195596
Log P
1.519622
Molar Refractivity
42.0904
Polarizability
15.530292
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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