Molecule

ID:16367

General Information
Structure
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3
InChIKey
PZSISEFPCYMBDL-UHFFFAOYSA-N
Canonic Smiles
Cc1cccnc1Br
Isomeric Smiles
n1c(Br)c(ccc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.243127
LogD (pH = 7.4)
2.2432675
Log P
2.2432694
Molar Refractivity
37.4073
Polarizability
14.069629
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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