Molecule

ID:108331

General Information
Structure
Molecular Formula
C₂₃H₂₃IN₂
Molecular Mass
454.34659
Exact Mass
454.09059675
Charge
0
InChI
InChI=1S/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
BFVPXROCOCTNOP-UHFFFAOYSA-M
Canonic Smiles
CCn1cc/c(=C\c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
Isomeric Smiles
[I-].CCn1cc/c(=C\c2cc[n+](CC)c3c2cccc3)/c2c1cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.83037865
LogD (pH = 7.4)
0.8304239
Log P
0.8304245
Molar Refractivity
108.4083
Polarizability
41.696987
Polar Surface Area
7.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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