Molecule

ID:132375

General Information
Structure
MolImage
Molecular Formula
C₄H₈NNaO₅
Molecular Mass
173.09979
Exact Mass
173.03001664
Charge
0
InChI
InChI=1S/C4H7NO4.Na.H2O/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H2/q;+1;/p-1/t2-;;/m0../s1
InChIKey
PPTHNBYUFXSJPS-JIZZDEOASA-M
Canonic Smiles
OC(=O)C[C@@H](C(=O)[O-])N.O.[Na+]
Isomeric Smiles
C([C@@H](C(=O)[O-])N)C(=O)O.O.[Na+]
Calculated Properties
JChem
Acid pKa
1.7025436
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.018386
LogD (pH = 7.4)
-5.749634
Log P
-3.5037527
Molar Refractivity
37.3698
Polarizability
10.777578
Polar Surface Area
103.45
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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