Molecule
ID:88008
General Information
Molecular Formula
C₉H₁₂IN
Molecular Mass
261.10275
Exact Mass
261.00144739
Charge
0
InChI
InChI=1S/C9H12IN/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3
InChIKey
WYNJGHRFIPXFMC-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1cccc(c1)I)C
Isomeric Smiles
N(Cc1cc(ccc1)I)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.22390504
LogD (pH = 7.4)
1.4619263
Log P
2.8435872
Molar Refractivity
57.9632
Polarizability
22.401014
Polar Surface Area
3.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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