Molecule

ID:14975

General Information
Structure
Molecular Formula
C₆H₆BrN
Molecular Mass
172.02254
Exact Mass
170.9683612
Charge
0
InChI
InChI=1S/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
InChIKey
YWNJQQNBJQUKME-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cn1)C
Isomeric Smiles
c1(cnc(cc1)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.243145
LogD (pH = 7.4)
2.2432678
Log P
2.2432694
Molar Refractivity
37.4073
Polarizability
14.0682955
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation