Molecule

ID:127788

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀INO₂
Molecular Mass
349.20787
Exact Mass
349.05387689
Charge
0
InChI
InChI=1S/C13H20INO2/c1-9(15(2)3)6-10-7-13(17-5)11(14)8-12(10)16-4/h7-9H,6H2,1-5H3
InChIKey
XBCUSBRGRALQID-UHFFFAOYSA-N
Canonic Smiles
COc1cc(I)c(cc1CC(N(C)C)C)OC
Isomeric Smiles
Ic1cc(OC)c(cc1OC)CC(N(C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.038680125
LogD (pH = 7.4)
1.474748
Log P
3.2334807
Molar Refractivity
80.0634
Polarizability
31.09712
Polar Surface Area
21.7
Rotatable Bonds
5
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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