Molecule

ID:32406

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrN₂O₃
Molecular Mass
323.14204
Exact Mass
321.99530422
Charge
0
InChI
InChI=1S/C13H11BrN2O3/c14-8-12(17)15-9-3-1-4-10(7-9)16-13(18)11-5-2-6-19-11/h1-7H,8H2,(H,15,17)(H,16,18)
InChIKey
DVRUTAHFTFTWKW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)NC(=O)c1ccco1
Isomeric Smiles
C(=O)(c1occc1)Nc1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
10.127713
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.085917
LogD (pH = 7.4)
2.085155
Log P
2.0859268
Molar Refractivity
76.5821
Polarizability
27.526426
Polar Surface Area
71.34
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
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation