Molecule

ID:102539

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁IN₂O₆
Molecular Mass
370.09791
Exact Mass
369.96618408
Charge
0
InChI
InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)
InChIKey
RKSLVDIXBGWPIS-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1cc(I)c(=O)[nH]c1=O
Isomeric Smiles
OCC1OC(C(O)C1O)n1cc(I)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
8.051656
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.4307604
LogD (pH = 7.4)
-1.5158877
Log P
-1.4295567
Molar Refractivity
65.9146
Polarizability
26.283192
Polar Surface Area
119.33
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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