Molecule

ID:70334

General Information
Structure
MolImage
Molecular Formula
C₄H₆BrN₃
Molecular Mass
176.01454
Exact Mass
174.97450921
Charge
0
InChI
InChI=1S/C4H6BrN3/c1-8-4(6)2-3(5)7-8/h2H,6H2,1H3
InChIKey
VQKWFRBFTUZSDB-UHFFFAOYSA-N
Canonic Smiles
Brc1nn(c(c1)N)C
Isomeric Smiles
n1(nc(cc1N)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.63561684
LogD (pH = 7.4)
0.635744
Log P
0.6357456
Molar Refractivity
47.3801
Polarizability
13.095489
Polar Surface Area
43.84
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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