Molecule

ID:88014

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆IN
Molecular Mass
289.15591
Exact Mass
289.03274752
Charge
0
InChI
InChI=1S/C11H16IN/c1-3-13(4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKey
WJWOTXQWEYQVBS-UHFFFAOYSA-N
Canonic Smiles
CCN(Cc1ccc(cc1)I)CC
Isomeric Smiles
N(Cc1ccc(cc1)I)(CC)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.21142526
LogD (pH = 7.4)
1.5982409
Log P
3.557203
Molar Refractivity
67.4604
Polarizability
26.04588
Polar Surface Area
3.24
Rotatable Bonds
4
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
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References
Bioactivity
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