Molecule

ID:80604

General Information
Structure
Molecular Formula
C₈H₆BrN
Molecular Mass
196.04394
Exact Mass
194.9683612
Charge
0
InChI
InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKey
QGXNHCXKWFNKCG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1CBr
Isomeric Smiles
BrCc1c(cccc1)C#N
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6020794
LogD (pH = 7.4)
2.6020794
Log P
2.6020794
Molar Refractivity
44.63
Polarizability
16.67858
Polar Surface Area
23.79
Rotatable Bonds
1
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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