Molecule

ID:133275

General Information
Structure
MolImage
Molecular Formula
C₁₈H₄₁N₃O₁₆
Molecular Mass
555.52864
Exact Mass
555.24868225
Charge
0
InChI
InChI=1S/C6H8O7.3C4H11NO3/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*5-4(1-6,2-7)3-8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*6-8H,1-3,5H2
InChIKey
OHSJHRFFVBSWTL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)(CC(=O)O)O.OCC(CO)(CO)N.OCC(CO)(CO)N.OCC(CO)(CO)N
Isomeric Smiles
C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
Calculated Properties
JChem
Acid pKa
3.0479515
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.949584
LogD (pH = 7.4)
-9.468992
Log P
-1.3226875
Molar Refractivity
35.6239
Polarizability
14.4795475
Polar Surface Area
132.13
Rotatable Bonds
14
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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