Molecule

ID:18477

General Information
Structure
Loading...
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-6(7)3-2-4-8-5/h2-4H,1H3
InChIKey
AIPWPTPHMIYYOX-UHFFFAOYSA-N
Canonic Smiles
Brc1cccnc1C
Isomeric Smiles
c1(c(cccn1)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6303177
LogD (pH = 7.4)
1.6553665
Log P
1.6556962
Molar Refractivity
36.1154
Polarizability
14.021265
Polar Surface Area
12.89
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...