Molecule

ID:42724

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrN₃
Molecular Mass
222.04146
Exact Mass
220.95885914
Charge
0
InChI
InChI=1S/C8H4BrN3/c9-7-4-11-8-2-1-6(3-10)5-12(7)8/h1-2,4-5H
InChIKey
UOQHWNPVNXSDDO-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n1cc(cc2)C#N
Isomeric Smiles
n12c(ncc1Br)ccc(c2)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9062885
LogD (pH = 7.4)
1.0818502
Log P
1.0847538
Molar Refractivity
49.0628
Polarizability
18.040813
Polar Surface Area
41.09
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
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References
Bioactivity
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