Molecule

ID:133150

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆N₄O₆
Molecular Mass
442.46504
Exact Mass
442.18523457
Charge
0
InChI
InChI=1S/C22H26N4O6/c23-18(19(27)28)12-7-13-26(22(30)32-15-17-10-5-2-6-11-17)20(24)25-21(29)31-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15,23H2,(H,27,28)(H2,24,25,29)
InChIKey
YPUMRXRWHYQIPH-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=N)N(C(=O)OCc1ccccc1)CCCC(C(=O)O)N)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC(=O)NC(=N)N(CCCC(C(=O)O)N)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
1.6951754
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.7447077
LogD (pH = 7.4)
0.7378355
Log P
0.7447481
Molar Refractivity
125.4052
Polarizability
44.957264
Polar Surface Area
155.04
Rotatable Bonds
11
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