Molecule

ID:57535

General Information
Structure
MolImage
Molecular Formula
C₄H₆BrN₃
Molecular Mass
176.01454
Exact Mass
174.97450921
Charge
0
InChI
InChI=1S/C4H6BrN3/c1-2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)
InChIKey
RKNGIWHDLFYCGV-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(n[nH]1)Br
Isomeric Smiles
c1(nc(n[nH]1)Br)CC
Calculated Properties
JChem
Acid pKa
8.497347
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4726774
LogD (pH = 7.4)
1.4405701
Log P
1.4731139
Molar Refractivity
36.0846
Polarizability
12.998115
Polar Surface Area
41.57
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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