Molecule

ID:103321

General Information
Structure
MolImage
Molecular Formula
C₄H₇NNa₂O₅
Molecular Mass
195.08162
Exact Mass
195.01196089
Charge
0
InChI
InChI=1S/C4H7NO4.2Na.H2O/c6-3(7)1-5-2-4(8)9;;;/h5H,1-2H2,(H,6,7)(H,8,9);;;1H2/q;2*+1;/p-2
InChIKey
YSBGCHXLMBAKPV-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)CNCC(=O)[O-].O.[Na+].[Na+]
Isomeric Smiles
O.[Na+].[Na+].[O-]C(=O)CNCC(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.1223156
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-6.254279
LogD (pH = 7.4)
-7.205595
Log P
-4.0680466
Molar Refractivity
48.5368
Polarizability
10.658736
Polar Surface Area
92.29
Rotatable Bonds
4
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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