Molecule

ID:41246

General Information
Structure
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-4-9-6-8-2-1-3-10(5)6/h1-4H
InChIKey
GNHZXUKWLSWKHB-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n1cccn2
Isomeric Smiles
n12c(ncc1Br)nccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.27601394
LogD (pH = 7.4)
0.27639812
Log P
0.276403
Molar Refractivity
42.1944
Polarizability
15.384679
Polar Surface Area
30.19
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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