Molecule

ID:88016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆IN
Molecular Mass
301.16661
Exact Mass
301.03274752
Charge
0
InChI
InChI=1S/C12H16IN/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2
InChIKey
UBTQOFNYBSZILI-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)CN1CCCCC1
Isomeric Smiles
N1(Cc2ccc(cc2)I)CCCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1358137
LogD (pH = 7.4)
3.533352
Log P
3.6939533
Molar Refractivity
70.1052
Polarizability
27.162115
Polar Surface Area
3.24
Rotatable Bonds
2
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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