Molecule

ID:22559

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrN₂O₂
Molecular Mass
309.15852
Exact Mass
308.01603967
Charge
0
InChI
InChI=1S/C13H13BrN2O2/c1-3-18-13(17)12-11(14)9(2)16(15-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKey
VBUCVTTXWYINIB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c(c1Br)C)c1ccccc1
Isomeric Smiles
n1(nc(c(c1C)Br)C(=O)OCC)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5735135
LogD (pH = 7.4)
3.5735135
Log P
3.5735135
Molar Refractivity
73.5941
Polarizability
28.23219
Polar Surface Area
44.12
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