Molecule

ID:42727

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrN₂
Molecular Mass
233.0641
Exact Mass
231.96361017
Charge
0
InChI
InChI=1S/C10H5BrN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H
InChIKey
MYMFYWGVTXOLRG-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1ccc(cc1)Br)C#N
Isomeric Smiles
C(=Cc1ccc(Br)cc1)(C#N)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.941313
LogD (pH = 7.4)
2.941313
Log P
2.941313
Molar Refractivity
54.7156
Polarizability
19.99531
Polar Surface Area
47.58
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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