Molecule

ID:20686

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆INO
Molecular Mass
317.16601
Exact Mass
317.02766214
Charge
0
InChI
InChI=1S/C12H16INO/c13-11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1,4-5,7,10,14H,2-3,6,8-9H2
InChIKey
RMPZGQKCHRPNRB-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc(c1)OCC1CCCNC1
Isomeric Smiles
N1CC(COc2cc(I)ccc2)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.33145252
LogD (pH = 7.4)
0.3261347
Log P
2.8904347
Molar Refractivity
70.7593
Polarizability
27.898079
Polar Surface Area
21.26
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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