Molecule

ID:134810

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂Na₂O₁₄S₂
Molecular Mass
572.42866
Exact Mass
571.99948383
Charge
0
InChI
InChI=1S/C16H20N2O14S2.2Na/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30;;/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKey
MGJYOHMBGJPESL-UHFFFAOYSA-L
Canonic Smiles
O=C(ON1C(=O)CC(C1=O)S(=O)(=O)[O-])CCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
C(CCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])C(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-1.6775275
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
-6.0345874
LogD (pH = 7.4)
-6.0350165
Log P
-1.2818122
Molar Refractivity
100.7648
Polarizability
42.755386
Polar Surface Area
241.76
Rotatable Bonds
13
Lipinski's Rule of Five
false
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