Molecule

ID:58731

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀I₂N₂O
Molecular Mass
486.13034
Exact Mass
485.96650927
Charge
0
InChI
InChI=1S/C14H20I2N2O/c1-17-5-3-12(4-6-17)18(2)9-10-7-11(15)8-13(16)14(10)19/h7-8,12,19H,3-6,9H2,1-2H3
InChIKey
IAJFTEUXEMKNJL-UHFFFAOYSA-N
Canonic Smiles
CN1CCC(CC1)N(Cc1cc(I)cc(c1O)I)C
Isomeric Smiles
c1(cc(c(c(c1)CN(C1CCN(CC1)C)C)O)I)I
Calculated Properties
JChem
Acid pKa
6.181101
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3934732
LogD (pH = 7.4)
1.8794079
Log P
2.1305742
Molar Refractivity
98.7577
Polarizability
38.31707
Polar Surface Area
26.71
Rotatable Bonds
3
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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