Molecule

ID:134250

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₃N₅O₉
Molecular Mass
487.50412
Exact Mass
487.22782766
Charge
0
InChI
InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)
InChIKey
HJDRXEQUFWLOGJ-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)N1CCCC1C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C)CO)CC(=O)O
Isomeric Smiles
CC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3448923
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-7.7256107
LogD (pH = 7.4)
-9.361124
Log P
-6.527974
Molar Refractivity
114.4137
Polarizability
45.206135
Polar Surface Area
228.46
Rotatable Bonds
14
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
References
Bioactivity
Navigation