Molecule

ID:42868

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂IN
Molecular Mass
297.13485
Exact Mass
297.00144739
Charge
0
InChI
InChI=1S/C12H12IN/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,1-2H3
InChIKey
ZONDZQDYFVQUKL-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc(c1)n1c(C)ccc1C
Isomeric Smiles
n1(c2cc(I)ccc2)c(ccc1C)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.5814
LogD (pH = 7.4)
3.5814
Log P
3.5814
Molar Refractivity
79.4723
Polarizability
26.801464
Polar Surface Area
4.93
Rotatable Bonds
1
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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