Molecule

ID:61831

General Information
Structure
MolImage
Molecular Formula
C₄H₅BrN₂
Molecular Mass
160.9999
Exact Mass
159.96361017
Charge
0
InChI
InChI=1S/C4H5BrN2/c1-7-2-4(5)6-3-7/h2-3H,1H3
InChIKey
IOTSLMMLLXTNNH-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(nc1)Br
Isomeric Smiles
c1nc(cn1C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.98994213
LogD (pH = 7.4)
1.0518655
Log P
1.0527265
Molar Refractivity
32.3745
Polarizability
11.92432
Polar Surface Area
17.82
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
References
Bioactivity
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