Molecule
ID:74184
General Information
Molecular Formula
C₂₂H₂₂N₂O₃
Molecular Mass
362.42168
Exact Mass
362.16304257
Charge
0
InChI
InChI=1S/C22H22N2O3/c1-16-20(22(25)26)15-21(17-5-3-2-4-6-17)24(16)19-9-7-18(8-10-19)23-11-13-27-14-12-23/h2-10,15H,11-14H2,1H3,(H,25,26)
InChIKey
JLTNBHOVGYOYCU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(c1C)c1ccc(cc1)N1CCOCC1)c1ccccc1
Isomeric Smiles
n1(c2ccc(cc2)N2CCOCC2)c(cc(c1C)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.4489002
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3449967
LogD (pH = 7.4)
-0.056427196
Log P
3.1501775
Molar Refractivity
116.7331
Polarizability
41.826023
Polar Surface Area
54.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...