Molecule

ID:136983

General Information
Structure
MolImage
Molecular Formula
C₅H₁₀NNaO₅
Molecular Mass
187.12637
Exact Mass
187.04566671
Charge
0
InChI
InChI=1S/C5H9NO4.Na.H2O/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;1H2/q;+1;/p-1/t3-;;/m0../s1
InChIKey
GJBHGUUFMNITCI-QTNFYWBSSA-M
Canonic Smiles
[O-]C(=O)CC[C@@H](C(=O)O)N.O.[Na+]
Isomeric Smiles
C(CC(=O)[O-])[C@@H](C(=O)O)N.O.[Na+]
Calculated Properties
JChem
Acid pKa
1.8777773
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.4458017
LogD (pH = 7.4)
-6.180975
Log P
-3.241447
Molar Refractivity
42.1248
Polarizability
12.57248
Polar Surface Area
103.45
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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