Molecule

ID:67042

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrN₃
Molecular Mass
173.99866
Exact Mass
172.95885914
Charge
0
InChI
InChI=1S/C4H4BrN3/c5-4-3(6)1-7-2-8-4/h1-2H,6H2
InChIKey
NXYSMLJPDPVHOE-UHFFFAOYSA-N
Canonic Smiles
Nc1cncnc1Br
Isomeric Smiles
c1nc(c(cn1)N)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19506526
LogD (pH = 7.4)
0.1950839
Log P
0.19508414
Molar Refractivity
35.8877
Polarizability
12.743022
Polar Surface Area
51.8
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
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References
Bioactivity
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