Molecule

ID:104515

General Information
Structure
MolImage
Molecular Formula
C₂₃H₄₀N₆O₁₂
Molecular Mass
592.5967
Exact Mass
592.27042075
Charge
0
InChI
InChI=1S/C23H37N5O12.H3N/c1-10(2)18(24)22(38)27-13(5-8-16(31)32)21(37)26-12(4-7-15(29)30)20(36)25-11(3)19(35)28-14(23(39)40)6-9-17(33)34;/h10-14,18H,4-9,24H2,1-3H3,(H,25,36)(H,26,37)(H,27,38)(H,28,35)(H,29,30)(H,31,32)(H,33,34)(H,39,40);1H3
InChIKey
LPMNLSKIHQMUEJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C)NC(=O)C(NC(=O)C(C(C)C)N)CCC(=O)O.N
Isomeric Smiles
N.CC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.978245
H Acceptors
13
H Donor
9
LogD (pH = 5.5)
-9.907415
LogD (pH = 7.4)
-14.849945
Log P
-5.4579477
Molar Refractivity
131.0537
Polarizability
52.03894
Polar Surface Area
291.62
Rotatable Bonds
19
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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