Molecule
ID:88196
General Information
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-6-3-8(10)7-5-12(2)11-9(7)4-6/h3-5H,1-2H3
InChIKey
DPADIKLDPCCSMC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c2c(c1)nn(c2)C
Isomeric Smiles
n1c2cc(cc(c2cn1C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0585794
LogD (pH = 7.4)
3.0586066
Log P
3.0586069
Molar Refractivity
63.7036
Polarizability
20.874454
Polar Surface Area
17.82
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
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...