Molecule

ID:78633

General Information
Structure
Molecular Formula
C₁₃H₁₇BrN₄O₃
Molecular Mass
357.20308
Exact Mass
356.04840242
Charge
0
InChI
InChI=1S/C13H17BrN4O3/c14-5-4-13(19)17-7-1-6-16(8-9-17)12-3-2-11(10-15-12)18(20)21/h2-3,10H,1,4-9H2
InChIKey
PZPQMLMSZAITCC-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)N1CCCN(CC1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(nc1)N1CCN(C(=O)CCBr)CCC1)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.4916902
LogD (pH = 7.4)
1.491882
Log P
1.4918845
Molar Refractivity
83.5907
Polarizability
30.550814
Polar Surface Area
82.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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