Molecule

ID:13767

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-2-3-6(7)4-8-5/h2-4H,1H3
InChIKey
OFKWIQJLYCKDNY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cn1)Br
Isomeric Smiles
c1(cnc(cc1)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6389183
LogD (pH = 7.4)
1.6554806
Log P
1.6556962
Molar Refractivity
36.1154
Polarizability
14.020069
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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