Molecule

ID:76823

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂NNaO₅
Molecular Mass
225.17435
Exact Mass
225.06131677
Charge
0
InChI
InChI=1S/C8H13NO5.Na/c1-7(2)8(3,13)9(4-5(10)11)6(12)14-7;/h13H,4H2,1-3H3,(H,10,11);/q;+1/p-1
InChIKey
VSYZYNTUWLNVKX-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)CN1C(=O)OC(C1(C)O)(C)C.[Na+]
Isomeric Smiles
N1(C(=O)OC(C1(O)C)(C)C)CC(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.6882277
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8863758
LogD (pH = 7.4)
-3.3863811
Log P
-0.076196216
Molar Refractivity
55.9443
Polarizability
17.880259
Polar Surface Area
89.9
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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