Molecule

ID:22289

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN
Molecular Mass
186.04912
Exact Mass
184.98401126
Charge
0
InChI
InChI=1S/C7H8BrN/c1-5-3-4-7(8)6(2)9-5/h3-4H,1-2H3
InChIKey
TUJVGHCSNXCAFE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)C)Br
Isomeric Smiles
c1c(nc(c(c1)Br)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.674289
LogD (pH = 7.4)
1.7854424
Log P
1.7870663
Molar Refractivity
40.7069
Polarizability
15.760737
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