Molecule

ID:44920

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁I₂NO₃
Molecular Mass
447.00818
Exact Mass
446.88283922
Charge
0
InChI
InChI=1S/C10H11I2NO3/c1-10(2,3)16-9(14)15-8-6(11)4-13-5-7(8)12/h4-5H,1-3H3
InChIKey
AJSQVXIEJSVQID-UHFFFAOYSA-N
Canonic Smiles
O=C(Oc1c(I)cncc1I)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1OC(=O)OC(C)(C)C)I)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.893814
LogD (pH = 7.4)
3.8939722
Log P
3.893974
Molar Refractivity
77.1877
Polarizability
30.886793
Polar Surface Area
48.42
Rotatable Bonds
4
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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