Molecule

ID:136163

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN
Molecular Mass
182.01736
Exact Mass
180.95271113
Charge
0
InChI
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKey
HQSCPPCMBMFJJN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Br
Isomeric Smiles
c1cc(ccc1C#N)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5980947
LogD (pH = 7.4)
2.5980947
Log P
2.5980947
Molar Refractivity
39.4024
Polarizability
14.976524
Polar Surface Area
23.79
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
References
Bioactivity
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