Molecule

ID:54971

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c1-11-7-3-2-5(9)4-6(7)8(10)12/h2-4,11H,1H3,(H2,10,12)
InChIKey
MIPMEJPLAIPEIQ-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1C(=O)N)Br
Isomeric Smiles
C(=O)(c1c(ccc(c1)Br)NC)N
Calculated Properties
JChem
Acid pKa
14.556458
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7148361
LogD (pH = 7.4)
1.7154095
Log P
1.7154169
Molar Refractivity
52.953
Polarizability
19.02673
Polar Surface Area
55.12
Rotatable Bonds
2
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