Molecule

ID:22390

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₃
Molecular Mass
252.3095
Exact Mass
252.14739251
Charge
0
InChI
InChI=1S/C13H20N2O3/c1-16-11-6-9(10-8-14-4-5-15-10)7-12(17-2)13(11)18-3/h6-7,10,14-15H,4-5,8H2,1-3H3
InChIKey
SZZIGSBHEDAVBX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C1NCCNC1
Isomeric Smiles
N1C(CNCC1)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.455581
LogD (pH = 7.4)
-0.9151956
Log P
0.5824196
Molar Refractivity
69.1212
Polarizability
27.571026
Polar Surface Area
51.75
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
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation