Molecule

ID:18458

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-4-6(7)2-3-8-5/h2-4H,1H3
InChIKey
JFBMFWHEXBLFCR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc(c1)C
Isomeric Smiles
c1cnc(cc1Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5891659
LogD (pH = 7.4)
1.6547866
Log P
1.6556962
Molar Refractivity
36.1154
Polarizability
14.015969
Polar Surface Area
12.89
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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