Molecule

ID:123741

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂
Molecular Mass
236.3101
Exact Mass
236.15247789
Charge
0
InChI
InChI=1S/C13H20N2O2/c16-13(15-11-5-2-1-3-6-11)10-14-9-12-7-4-8-17-12/h4,7-8,11,14H,1-3,5-6,9-10H2,(H,15,16)
InChIKey
PEUAWINZMAGWOX-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCCCC1)CNCc1ccco1
Isomeric Smiles
C(=O)(NC1CCCCC1)CNCc1occc1
Calculated Properties
JChem
Acid pKa
15.092412
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.22848247
LogD (pH = 7.4)
1.1378009
Log P
1.2858286
Molar Refractivity
65.5146
Polarizability
25.77193
Polar Surface Area
54.27
Rotatable Bonds
5
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