Molecule

ID:133892

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁IN₂NaO₉P
Molecular Mass
472.059641
Exact Mass
471.91445885
Charge
0
InChI
InChI=1S/C9H12IN2O9P.Na/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19;/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19);/q;+1/p-1
InChIKey
BYXDUXINACKYAV-UHFFFAOYSA-M
Canonic Smiles
OC1C(O)C(OC1n1cc(I)c(=O)[nH]c1=O)COP(=O)(O)[O-].[Na+]
Isomeric Smiles
c1c(c(=O)[nH]c(=O)n1C1C(C(C(O1)COP(=O)([O-])O)O)O)I.[Na+]
Calculated Properties
JChem
Acid pKa
1.2255023
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.995851
LogD (pH = 7.4)
-5.169284
Log P
-1.5531228
Molar Refractivity
75.6658
Polarizability
30.833696
Polar Surface Area
168.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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