Molecule

ID:20775

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆INO
Molecular Mass
317.16601
Exact Mass
317.02766214
Charge
0
InChI
InChI=1S/C12H16INO/c13-11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-3,8,10,14H,4-7,9H2
InChIKey
HWENPBNMWORNHU-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc(c1)OCC1CCNCC1
Isomeric Smiles
N1CCC(COc2cc(I)ccc2)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.3825429
LogD (pH = 7.4)
0.07822788
Log P
2.848878
Molar Refractivity
70.8581
Polarizability
27.89808
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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