Molecule

ID:119905

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈N₄O₈
Molecular Mass
558.62332
Exact Mass
558.2689642
Charge
0
InChI
InChI=1S/2C13H18N2O2.C2H2O4/c2*1-16-6-5-14-8-10-9-15-13-4-3-11(17-2)7-12(10)13;3-1(4)2(5)6/h2*3-4,7,9,14-15H,5-6,8H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
JASCYQYPPVQDLA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COCCNCc1c[nH]c2c1cc(OC)cc2.COCCNCc1c[nH]c2c1cc(OC)cc2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)CNCCOC.c1(c2c([nH]c1)ccc(c2)OC)CNCCOC.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
16.304516
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7015586
LogD (pH = 7.4)
-0.42360824
Log P
1.4257098
Molar Refractivity
67.8992
Polarizability
27.64865
Polar Surface Area
46.28
Rotatable Bonds
13
Lipinski's Rule of Five
false
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