Molecule

ID:130830

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂Na₄O₁₀P₂
Molecular Mass
566.209882
Exact Mass
565.94964697
Charge
0
InChI
InChI=1S/C20H16O10P2.4Na/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27;;;;/h1-12H,(H2,22,23,24)(H2,25,26,27);;;;/q;4*+1/p-4
InChIKey
HTMKLCRJVFFVDW-UHFFFAOYSA-J
Canonic Smiles
O=C1OC(c2c1cccc2)(c1ccc(cc1)OP(=O)([O-])[O-])c1ccc(cc1)OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
c1ccc2c(c1)C(=O)OC2(c1ccc(cc1)OP(=O)([O-])[O-])c1ccc(cc1)OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.4876597
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
-1.7159444
LogD (pH = 7.4)
-3.1735895
Log P
3.045571
Molar Refractivity
108.2963
Polarizability
42.689102
Polar Surface Area
171.14
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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