Molecule

ID:67444

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN
Molecular Mass
186.04912
Exact Mass
184.98401126
Charge
0
InChI
InChI=1S/C7H8BrN/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
InChIKey
IRTOCXBLUOPRFT-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(c1)Br
Isomeric Smiles
c1(cc(cc(n1)C)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.373288
LogD (pH = 7.4)
2.3746226
Log P
2.3746395
Molar Refractivity
41.9988
Polarizability
15.807115
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
暂无数据
点击上传数据
References
Bioactivity
Navigation