Molecule

ID:104459

General Information
Structure
MolImage
Molecular Formula
C₅H₃N₂NaO₄
Molecular Mass
178.07809
Exact Mass
177.99905087
Charge
0
InChI
InChI=1S/C5H4N2O4.Na/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);/q;+1/p-1
InChIKey
ZTHMWDSJKLNDTE-UHFFFAOYSA-M
Canonic Smiles
O=c1[nH]c(=O)[nH]c(c1)C(=O)[O-].[Na+]
Isomeric Smiles
[Na+].[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1
Calculated Properties
JChem
LogD (pH = 7.4)
-4.75
LogD (pH = 5.5)
-4.01
Log P
-1.23
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.64
Polar Surface Area
98.33
Polarizability
12.01
Molar Refractivity
44.11
LOG S
-1.27
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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