Molecule

ID:45057

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂INO₃
Molecular Mass
357.14375
Exact Mass
356.98619125
Charge
0
InChI
InChI=1S/C13H12INO3/c1-3-18-13(17)10-6-15-11-7(2)4-8(14)5-9(11)12(10)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKey
BHLKSAHVKKYWON-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c(c1=O)cc(cc2C)I
Isomeric Smiles
c1(c(=O)c2c([nH]c1)c(cc(c2)I)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.0802126
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6198578
LogD (pH = 7.4)
2.6852045
Log P
3.7155743
Molar Refractivity
79.0144
Polarizability
29.347414
Polar Surface Area
55.4
Rotatable Bonds
3
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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