Molecule

ID:14878

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Br₂N₃O₂
Molecular Mass
407.10098
Exact Mass
404.9687508
Charge
0
InChI
InChI=1S/C13H15N3O2.2BrH/c17-13(12-4-2-8-18-12)16-7-6-15-10-11-3-1-5-14-9-11;;/h1-5,8-9,15H,6-7,10H2,(H,16,17);2*1H
InChIKey
UZLIEXVJBNABSQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)NCCNCc1cccnc1.Br.Br
Isomeric Smiles
c1cc(oc1)C(=O)NCCNCc1cnccc1.Br.Br
Calculated Properties
JChem
Acid pKa
14.012721
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5672991
LogD (pH = 7.4)
-0.8979477
Log P
0.25020608
Molar Refractivity
67.6041
Polarizability
25.784391
Polar Surface Area
67.16
Rotatable Bonds
6
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