Molecule

ID:125305

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀INO₄
Molecular Mass
441.26017
Exact Mass
441.04370613
Charge
0
InChI
InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3
InChIKey
NJNMIPDEUMTYNV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(I)c(cc1CCNCc1cccc2c1OCO2)OC
Isomeric Smiles
c12OCOc1cccc2CNCCc1c(OC)cc(I)c(c1)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7594541
LogD (pH = 7.4)
2.2543654
Log P
3.7815645
Molar Refractivity
100.7294
Polarizability
39.50246
Polar Surface Area
48.95
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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