Molecule

ID:75851

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrN₄
Molecular Mass
199.00812
Exact Mass
197.95410812
Charge
0
InChI
InChI=1S/C5H3BrN4/c6-5-9-2-3(1-7)4(8)10-5/h2H,(H2,8,9,10)
InChIKey
CXYLLFGNJJCGHM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(nc1N)Br
Isomeric Smiles
n1c(nc(c(c1)C#N)N)Br
Calculated Properties
JChem
Acid pKa
17.796837
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7299662
LogD (pH = 7.4)
0.72996634
Log P
0.72996634
Molar Refractivity
41.5553
Polarizability
14.664044
Polar Surface Area
75.59
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
No Data Available
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Molecule Details
References
Bioactivity
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