Molecule

ID:78111

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆INO₂
Molecular Mass
357.18681
Exact Mass
357.02257676
Charge
0
InChI
InChI=1S/C14H16INO2/c1-9-6-5-7-10-11(15)8-16(12(9)10)13(17)18-14(2,3)4/h5-8H,1-4H3
InChIKey
OZWWYVSTSSJXNY-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1n(cc2I)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2c(cccc2c(c1)I)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.5074334
LogD (pH = 7.4)
4.5074334
Log P
4.5074334
Molar Refractivity
80.2477
Polarizability
32.27164
Polar Surface Area
31.23
Rotatable Bonds
2
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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