Molecule

ID:42965

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂
Molecular Mass
183.00542
Exact Mass
181.94796011
Charge
0
InChI
InChI=1S/C6H3BrN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H
InChIKey
ZHOLVGVOMDUCDY-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ncc(cn1)Br
Isomeric Smiles
C(#C)c1ncc(cn1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6861585
LogD (pH = 7.4)
1.6861593
Log P
1.6861593
Molar Refractivity
35.1783
Polarizability
14.04263
Polar Surface Area
25.78
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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