Molecule

ID:46288

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrClN₂O₃
Molecular Mass
365.65062
Exact Mass
364.01893213
Charge
0
InChI
InChI=1S/C13H17BrN2O3.ClH/c14-11-3-4-13(12(8-11)16(17)18)19-7-5-10-2-1-6-15-9-10;/h3-4,8,10,15H,1-2,5-7,9H2;1H
InChIKey
NEVXBWPUDRPNJX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])OCCC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1OCCC1CNCCC1)Br)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.16108319
LogD (pH = 7.4)
0.2149669
Log P
3.0732388
Molar Refractivity
77.0441
Polarizability
29.414822
Polar Surface Area
67.08
Rotatable Bonds
5
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