Molecule

ID:132004

General Information
Structure
Molecular Formula
C₄H₆NNaO₄
Molecular Mass
155.08451
Exact Mass
155.01945196
Charge
0
InChI
InChI=1S/C4H7NO4.Na/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+1/p-1
InChIKey
WTWSHHITWMVLBX-UHFFFAOYSA-M
Canonic Smiles
NC(C(=O)O[Na])CC(=O)O
Isomeric Smiles
C(C(C(=O)O[Na])N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7924101
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.6614816
LogD (pH = 7.4)
-3.8528023
Log P
-3.6605666
Molar Refractivity
25.6051
Polarizability
12.784485
Polar Surface Area
89.62
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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