Molecule

ID:33836

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN₃
Molecular Mass
200.03594
Exact Mass
198.97450921
Charge
0
InChI
InChI=1S/C6H6BrN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1,3H2
InChIKey
HXHGHKZQUZNBOG-UHFFFAOYSA-N
Canonic Smiles
Brc1cn(nc1)CCC#N
Isomeric Smiles
n1n(cc(c1)Br)CCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.94278044
LogD (pH = 7.4)
0.94280314
Log P
0.9428034
Molar Refractivity
52.3475
Polarizability
15.475595
Polar Surface Area
41.61
Rotatable Bonds
2
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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