Molecule

ID:33835

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃
Molecular Mass
186.00936
Exact Mass
184.95885914
Charge
0
InChI
InChI=1S/C5H4BrN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,2H2
InChIKey
MIKIWDXOQIASTM-UHFFFAOYSA-N
Canonic Smiles
Brc1cn(nc1)CC#N
Isomeric Smiles
n1n(cc(c1)Br)CC#N
Calculated Properties
JChem
Acid pKa
11.58287
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7057733
LogD (pH = 7.4)
0.705762
Log P
0.7057907
Molar Refractivity
47.6481
Polarizability
13.688128
Polar Surface Area
41.61
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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