Molecule

ID:77312

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆INO₄
Molecular Mass
401.19631
Exact Mass
401.012406
Charge
0
InChI
InChI=1S/C15H16INO4/c1-15(2,3)21-14(19)17-8-11(16)10-6-5-9(7-12(10)17)13(18)20-4/h5-8H,1-4H3
InChIKey
KFPCBJZNHXTGHX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)n(cc2I)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2cc(ccc2c(c1)I)C(=O)OC)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9974892
LogD (pH = 7.4)
3.9974892
Log P
3.9974892
Molar Refractivity
87.2318
Polarizability
35.0379
Polar Surface Area
57.53
Rotatable Bonds
4
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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