Molecule

ID:44809

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN
Molecular Mass
210.07052
Exact Mass
208.98401126
Charge
0
InChI
InChI=1S/C9H8BrN/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4H,1-2H3
InChIKey
LAYDFDMDUCVHBO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(cc1C)Br
Isomeric Smiles
c1(cc(cc(c1C#N)C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6249373
LogD (pH = 7.4)
3.6249373
Log P
3.6249373
Molar Refractivity
49.4848
Polarizability
18.447887
Polar Surface Area
23.79
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