Molecule

ID:130893

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂Na₂O₈
Molecular Mass
336.2063
Exact Mass
336.05455398
Charge
0
InChI
InChI=1S/C10H16N2O8.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2
InChIKey
ZGTMUACCHSMWAC-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)[O-].[Na+].[Na+]
Isomeric Smiles
C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.486185
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
-10.586659
LogD (pH = 7.4)
-14.721412
Log P
-5.221795
Molar Refractivity
84.0198
Polarizability
24.457794
Polar Surface Area
161.34
Rotatable Bonds
11
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