Molecule

ID:104317

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₄N₄O₈
Molecular Mass
470.51666
Exact Mass
470.23766407
Charge
0
InChI
InChI=1S/C21H34N4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)(H,31,32)
InChIKey
XSYKVGBBBLUSAQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)C)C
Isomeric Smiles
COC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.981947
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.7653267
LogD (pH = 7.4)
-4.407844
Log P
-1.238504
Molar Refractivity
114.1804
Polarizability
45.042744
Polar Surface Area
171.21
Rotatable Bonds
12
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
References
Bioactivity
Navigation