Molecule

ID:67794

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂
Molecular Mass
173.0106
Exact Mass
171.96361017
Charge
0
InChI
InChI=1S/C5H5BrN2/c1-4-2-7-5(6)8-3-4/h2-3H,1H3
InChIKey
KYCGEJNZMHUBMX-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(nc1)Br
Isomeric Smiles
c1(ncc(cn1)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6217599
LogD (pH = 7.4)
1.62176
Log P
1.62176
Molar Refractivity
35.861
Polarizability
13.331962
Polar Surface Area
25.78
Rotatable Bonds
0
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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