Molecule

ID:135603

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂Na₃O₉PS₃
Molecular Mass
568.420551
Exact Mass
567.90741444
Charge
0
InChI
InChI=1S/C18H15O9PS3.3Na/c19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27;;;/h1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3
InChIKey
MYAJTCUQMQREFZ-UHFFFAOYSA-K
Canonic Smiles
[O-]S(=O)(=O)c1cccc(c1)P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Isomeric Smiles
c1cc(cc(c1)S(=O)(=O)[O-])P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-2.9456832
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
-5.2793946
LogD (pH = 7.4)
-5.2794
Log P
1.512
Molar Refractivity
110.1253
Polarizability
45.899418
Polar Surface Area
171.6
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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