Molecule

ID:71985

General Information
Structure
MolImage
Molecular Formula
C₄H₆BrN₃
Molecular Mass
176.01454
Exact Mass
174.97450921
Charge
0
InChI
InChI=1S/C4H6BrN3/c1-2-8-4(5)6-3-7-8/h3H,2H2,1H3
InChIKey
JHTVMKGZVICRCM-UHFFFAOYSA-N
Canonic Smiles
CCn1ncnc1Br
Isomeric Smiles
n1(c(ncn1)Br)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1354598
LogD (pH = 7.4)
1.1354613
Log P
1.1354613
Molar Refractivity
46.5089
Polarizability
12.986503
Polar Surface Area
30.71
Rotatable Bonds
1
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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