Molecule

ID:91312

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂IN
Molecular Mass
261.10275
Exact Mass
261.00144739
Charge
0
InChI
InChI=1S/C9H12IN/c1-11(2)7-8-5-3-4-6-9(8)10/h3-6H,7H2,1-2H3
InChIKey
ACPMQWGJRGTBGB-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccccc1I)C
Isomeric Smiles
N(Cc1c(cccc1)I)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.3878396
LogD (pH = 7.4)
2.7132683
Log P
2.8435872
Molar Refractivity
57.9632
Polarizability
22.402283
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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