Molecule

ID:131133

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉Na₂O₅P
Molecular Mass
286.128761
Exact Mass
285.99829858
Charge
0
InChI
InChI=1S/C10H9O4P.2Na.H2O/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;;;/h1-7H,(H2,11,12,13);;;1H2/q;2*+1;/p-2
InChIKey
VZEQFWJGQGFKLL-UHFFFAOYSA-L
Canonic Smiles
[O-]P(=O)(Oc1ccc2c(c1)cccc2)[O-].O.[Na+].[Na+]
Isomeric Smiles
c1ccc2cc(ccc2c1)OP(=O)([O-])[O-].O.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7865009
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.3756417
LogD (pH = 7.4)
-1.1054822
Log P
2.0052922
Molar Refractivity
53.1186
Polarizability
22.445927
Polar Surface Area
72.42
Rotatable Bonds
2
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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