Molecule

ID:53877

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-3-7-2-1-6(4-9)5-10-7/h1-2,5H,3H2
InChIKey
QWCGOMIAXFNYIV-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cn1)C#N
Isomeric Smiles
c1c(ncc(c1)C#N)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4658744
LogD (pH = 7.4)
1.4658787
Log P
1.4658788
Molar Refractivity
41.9509
Polarizability
15.867869
Polar Surface Area
36.68
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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