Molecule

ID:42199

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₆
Molecular Mass
336.3398
Exact Mass
336.13213637
Charge
0
InChI
InChI=1S/C16H20N2O6/c1-3-24-15(19)11-6-8-17(9-7-11)14-5-4-12(18(21)22)10-13(14)16(20)23-2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKey
LUNCIOMUZAIZDW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1ccc(cc1C(=O)OC)[N+](=O)[O-]
Isomeric Smiles
c1(c(N2CCC(C(=O)OCC)CC2)ccc(c1)[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6005635
LogD (pH = 7.4)
2.6005635
Log P
2.6005635
Molar Refractivity
87.7362
Polarizability
32.633934
Polar Surface Area
101.66
Rotatable Bonds
7
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