Molecule

ID:32260

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉BrN₂O₅
Molecular Mass
399.23646
Exact Mass
398.04773372
Charge
0
InChI
InChI=1S/C16H19BrN2O5/c17-11-14(20)19-7-6-18-16(22)13(19)10-15(21)24-9-8-23-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)
InChIKey
SNNYPHFXBHUDRO-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)OCCOc1ccccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.96963
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5799907
LogD (pH = 7.4)
0.5799897
Log P
0.5799907
Molar Refractivity
88.6811
Polarizability
34.778374
Polar Surface Area
84.94
Rotatable Bonds
8
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