Molecule

ID:1058

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₉IO₂
Molecular Mass
416.33683
Exact Mass
416.12122817
Charge
0
InChI
InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3
InChIKey
IWRUDYQZPTVTPA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCCCCCCCC(c1ccccc1I)C
Isomeric Smiles
Ic1c(C(CCCCCCCCC(=O)OCC)C)cccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.886209
LogD (pH = 7.4)
6.886209
Log P
6.886209
Molar Refractivity
101.6024
Polarizability
39.936523
Polar Surface Area
26.3
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.79
LOG S
-7.22
Solubility (Water)
2.52e-05 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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