Molecule

ID:68378

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃
Molecular Mass
188.02524
Exact Mass
186.97450921
Charge
0
InChI
InChI=1S/C5H6BrN3/c1-7-5-4(6)2-8-3-9-5/h2-3H,1H3,(H,7,8,9)
InChIKey
ZRTRFVAUWLQCLV-UHFFFAOYSA-N
Canonic Smiles
CNc1ncncc1Br
Isomeric Smiles
c1nc(c(cn1)Br)NC
Calculated Properties
JChem
Acid pKa
19.393955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8356348
LogD (pH = 7.4)
0.8850531
Log P
0.8857237
Molar Refractivity
40.8524
Polarizability
14.481469
Polar Surface Area
37.81
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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