Molecule

ID:87300

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂
Molecular Mass
173.0106
Exact Mass
171.96361017
Charge
0
InChI
InChI=1S/C5H5BrN2/c6-4-5-2-1-3-7-8-5/h1-3H,4H2
InChIKey
CEBUNOCBCPXDNP-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccnn1
Isomeric Smiles
n1nc(ccc1)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6299122
LogD (pH = 7.4)
0.63001144
Log P
0.6300127
Molar Refractivity
36.0926
Polarizability
13.210567
Polar Surface Area
25.78
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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