Molecule

ID:101288

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇IN₂
Molecular Mass
316.18125
Exact Mass
316.04364655
Charge
0
InChI
InChI=1S/C12H17IN2/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13/h2-5H,6-10H2,1H3
InChIKey
HSNIZBDTYYAXLY-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)Cc1ccccc1I
Isomeric Smiles
N1(Cc2c(I)cccc2)CCN(CC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.16982624
LogD (pH = 7.4)
1.9392543
Log P
2.6907067
Molar Refractivity
74.0133
Polarizability
28.692354
Polar Surface Area
6.48
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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