Molecule

ID:70298

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c1-5-2-6(3-9)10-4-7(5)8/h2,4H,1H3
InChIKey
JAQLBGDFALXUMV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ncc(c(c1)C)Br
Isomeric Smiles
c1(cc(c(cn1)Br)C)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.279692
LogD (pH = 7.4)
2.2796938
Log P
2.2796938
Molar Refractivity
41.9147
Polarizability
15.897247
Polar Surface Area
36.68
Rotatable Bonds
0
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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