Molecule

ID:61651

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉IN₂O₃
Molecular Mass
344.10523
Exact Mass
343.96579016
Charge
0
InChI
InChI=1S/C11H9IN2O3/c1-2-17-11(16)8-4-6-3-7(12)5-13-9(6)14-10(8)15/h3-5H,2H2,1H3,(H,13,14,15)
InChIKey
IHTBZUFLFJYKJF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2cc(I)cnc2nc1O
Isomeric Smiles
c1(c(nc2ncc(cc2c1)I)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.297018
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4683473
LogD (pH = 7.4)
3.467813
Log P
3.4683542
Molar Refractivity
71.826
Polarizability
27.521755
Polar Surface Area
72.31
Rotatable Bonds
3
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
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References
Bioactivity
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