Molecule

ID:2069

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂IN₂O₈P
Molecular Mass
434.078411
Exact Mass
433.93759998
Charge
0
InChI
InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1
InChIKey
WXFYBFRZROJDLL-DSYKOEDSSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(I)c(=O)[nH]c1=O
Isomeric Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(I)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2327574
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.0940306
LogD (pH = 7.4)
-4.261485
Log P
-0.65248466
Molar Refractivity
75.2768
Polarizability
30.205347
Polar Surface Area
145.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.65
LOG S
-1.78
Solubility (Water)
7.24e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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