Molecule

ID:88261

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₄N₂O₈
Molecular Mass
418.48186
Exact Mass
418.23151606
Charge
0
InChI
InChI=1S/C15H30N2O4.C4H4O4/c1-6-19-15(20-7-2)8-9-16-12(10-15)11-17-13(18)21-14(3,4)5;5-3(6)1-2-4(7)8/h12,16H,6-11H2,1-5H3,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m0./s1
InChIKey
HCNKZGJFFYKTGU-GYDOPSIJSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.CCOC1(CCN[C@@H](C1)CNC(=O)OC(C)(C)C)OCC
Isomeric Smiles
C(=O)(/C=C/C(=O)O)O.C(C)OC1(C[C@H](NCC1)CNC(=O)OC(C)(C)C)OCC
Calculated Properties
JChem
Acid pKa
15.169751
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.93600976
LogD (pH = 7.4)
0.52136725
Log P
2.1109333
Molar Refractivity
80.5504
Polarizability
32.464024
Polar Surface Area
68.82
Rotatable Bonds
10
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