Molecule

ID:21379

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN
Molecular Mass
196.04394
Exact Mass
194.9683612
Charge
0
InChI
InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey
VXUMRYMTYKDWMO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)Br)C
Isomeric Smiles
C(#N)c1cc(c(cc1)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.111516
LogD (pH = 7.4)
3.111516
Log P
3.111516
Molar Refractivity
44.4436
Polarizability
16.701588
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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