Molecule

ID:128446

General Information
Structure
MolImage
Molecular Formula
C₅H₈NNaO₄
Molecular Mass
169.11109
Exact Mass
169.03510202
Charge
0
InChI
InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1
InChIKey
LPUQAYUQRXPFSQ-DFWYDOINSA-M
Canonic Smiles
OC(=O)CC[C@@H](C(=O)[O-])N.[Na+]
Isomeric Smiles
[Na+].O=C([O-])[C@@H](N)CCC(=O)O
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation