Molecule

ID:108305

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BaN₂Na₂O₈
Molecular Mass
471.51742
Exact Mass
471.94415092
Charge
0
InChI
InChI=1S/C10H16N2O8.Ba.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;2*+1/p-4
InChIKey
QWUZVKLCJXMYJK-UHFFFAOYSA-J
Canonic Smiles
[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ba+2]
Isomeric Smiles
[Na+].[Na+].[Ba+2].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
Calculated Properties
JChem
Acid pKa
1.486185
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
-10.586659
LogD (pH = 7.4)
-14.721412
Log P
-5.221795
Molar Refractivity
105.694
Polarizability
24.221308
Polar Surface Area
167.0
Rotatable Bonds
11
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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