Molecule

ID:44758

General Information
Structure
MolImage
Molecular Formula
C₅H₉BrN₂O₂
Molecular Mass
209.04116
Exact Mass
207.98473954
Charge
0
InChI
InChI=1S/C5H9BrN2O2/c1-2-10-5(9)8-7-4-3-6/h4H,2-3H2,1H3,(H,8,9)/b7-4+
InChIKey
SKENZCBNZGXLMI-QPJJXVBHSA-N
Canonic Smiles
CCOC(=O)N/N=C/CBr
Isomeric Smiles
C(=O)(N/N=C/CBr)OCC
Calculated Properties
JChem
Acid pKa
10.7232275
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.740179
LogD (pH = 7.4)
0.7400055
Log P
0.74018836
Molar Refractivity
40.7502
Polarizability
15.588013
Polar Surface Area
50.69
Rotatable Bonds
4
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