Molecule

ID:105726

General Information
Structure
MolImage
Molecular Formula
C₄H₁₂N₂O₆
Molecular Mass
184.14788
Exact Mass
184.06953611
Charge
0
InChI
InChI=1S/C4H6O6.2H3N/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);2*1H3
InChIKey
NGPGDYLVALNKEG-UHFFFAOYSA-N
Canonic Smiles
OC(C(C(=O)O)O)C(=O)O.N.N
Isomeric Smiles
N.N.OC(C(O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.719041
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-5.323427
LogD (pH = 7.4)
-7.890869
Log P
-1.8287998
Molar Refractivity
26.2134
Polarizability
10.871467
Polar Surface Area
115.06
Rotatable Bonds
3
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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