Molecule
ID:38767
General Information
Molecular Formula
C₄₁H₃₆N₂O₈
Molecular Mass
684.73314
Exact Mass
684.24716612
Charge
0
InChI
InChI=1S/C41H36N2O8/c44-39(45)26-21-27(48-19-17-42-40(46)50-24-37-33-13-5-1-9-29(33)30-10-2-6-14-34(30)37)23-28(22-26)49-20-18-43-41(47)51-25-38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-16,21-23,37-38H,17-20,24-25H2,(H,42,46)(H,43,47)(H,44,45)
InChIKey
SSXQWLIYCZHPAF-UHFFFAOYSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NCCOc1cc(OCCNC(=O)OCC2c3ccccc3c3c2cccc3)cc(c1)C(=O)O
Isomeric Smiles
c1c(cc(cc1OCCNC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)OCCNC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.601372
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
5.075541
LogD (pH = 7.4)
3.627015
Log P
6.9695754
Molar Refractivity
190.2998
Polarizability
75.831635
Polar Surface Area
132.42
Rotatable Bonds
15
Lipinski's Rule of Five
false
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...