Molecule

ID:105825

General Information
Structure
MolImage
Molecular Formula
C₁₄H₃₂N₂O₈
Molecular Mass
356.41248
Exact Mass
356.21586599
Charge
0
InChI
InChI=1S/2C5H14NO.C4H6O6/c2*1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h2*7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKey
WPZXEONLTRIRLN-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)C(C(C(=O)[O-])O)O.OCC[N+](C)(C)C.OCC[N+](C)(C)C
Isomeric Smiles
C[N+](C)(C)CCO.C[N+](C)(C)CCO.OC(C(O)C(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.719041
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-5.323427
LogD (pH = 7.4)
-7.890869
Log P
-1.8287998
Molar Refractivity
47.8876
Polarizability
10.630576
Polar Surface Area
120.72
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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