Molecule

ID:112122

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀INO
Molecular Mass
321.19777
Exact Mass
321.05896227
Charge
0
InChI
InChI=1S/C12H20NO.HI/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;/h5-8H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKey
UIPKXIBGSRZQKU-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(cc1)CC[N+](C)(C)C.[I-]
Isomeric Smiles
[I-].COc1ccc(CC[N+](C)(C)C)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-2.116704
LogD (pH = 7.4)
-2.116704
Log P
-2.116704
Molar Refractivity
71.7325
Polarizability
23.453253
Polar Surface Area
9.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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