Molecule

ID:64983

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-6-5-4(9-10-6)2-1-3-8-5/h1-3H,(H,9,10)
InChIKey
SXDNKFXWUFUOBP-UHFFFAOYSA-N
Canonic Smiles
Brc1n[nH]c2c1nccc2
Isomeric Smiles
c1cnc2c(n[nH]c2c1)Br
Calculated Properties
JChem
Acid pKa
8.954958
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4386089
LogD (pH = 7.4)
1.4271203
Log P
1.4387603
Molar Refractivity
42.0092
Polarizability
16.616129
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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