Molecule

ID:130051

General Information
Structure
MolImage
Molecular Formula
C₂₁H₄₀N₈O₆
Molecular Mass
500.5923
Exact Mass
500.30708104
Charge
0
InChI
InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14-,15+,16+/m1/s1
InChIKey
IESDGNYHXIOKRW-LEOABGAYSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@H]([C@H](O)C)N
Isomeric Smiles
O=C(N[C@H](CCCNC(=N)N)C(=O)O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O
Calculated Properties
JChem
Acid pKa
3.4362361
H Acceptors
11
H Donor
9
LogD (pH = 5.5)
-10.3344145
LogD (pH = 7.4)
-8.261224
Log P
-5.3488107
Molar Refractivity
136.7791
Polarizability
49.665333
Polar Surface Area
249.98
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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