Molecule

ID:112485

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃IN₂
Molecular Mass
454.34659
Exact Mass
454.09059675
Charge
0
InChI
InChI=1S/C23H23N2.HI/c1-3-24-16-15-19(21-10-6-8-12-23(21)24)17-20-14-13-18-9-5-7-11-22(18)25(20)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
MYKATFBGLTVMQX-UHFFFAOYSA-M
Canonic Smiles
CCn1cc/c(=C\c2ccc3c([n+]2CC)cccc3)/c2c1cccc2.[I-]
Isomeric Smiles
[I-].CCn1cc/c(=C\c2ccc3ccccc3[n+]2CC)/c2c1cccc2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.59820074
LogD (pH = 7.4)
0.59823596
Log P
0.5982364
Molar Refractivity
108.2107
Polarizability
41.698727
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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