Molecule

ID:69959

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN
Molecular Mass
196.04394
Exact Mass
194.9683612
Charge
0
InChI
InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChIKey
UUZYFBXKWIQKTF-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1)Br
Isomeric Smiles
C(#N)Cc1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
13.874197
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4376955
LogD (pH = 7.4)
2.4376955
Log P
2.4376955
Molar Refractivity
43.9677
Polarizability
16.633448
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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