Molecule

ID:133992

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₄N₈O₁₀
Molecular Mass
616.66446
Exact Mass
616.31803965
Charge
0
InChI
InChI=1S/C25H44N8O10/c1-12(2)20(25(42)43)33-24(41)16(10-19(36)37)31-18(35)11-29-21(38)13(3)30-23(40)15(7-8-17(28)34)32-22(39)14(27)6-4-5-9-26/h12-16,20H,4-11,26-27H2,1-3H3,(H2,28,34)(H,29,38)(H,30,40)(H,31,35)(H,32,39)(H,33,41)(H,36,37)(H,42,43)
InChIKey
AFAFFVKJJYBBTC-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(=O)O)C)CCC(=O)N)N
Isomeric Smiles
CC(C)C(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)N
Calculated Properties
JChem
Acid pKa
3.0953517
H Acceptors
12
H Donor
10
LogD (pH = 5.5)
-9.40612
LogD (pH = 7.4)
-9.467036
Log P
-9.403118
Molar Refractivity
147.4462
Polarizability
58.474377
Polar Surface Area
315.23
Rotatable Bonds
21
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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