Molecule

ID:108595

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃IN₂O₂
Molecular Mass
474.33469
Exact Mass
474.08042599
Charge
0
InChI
InChI=1S/C22H23N2O2.HI/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKey
SGSAYBUVQALYJE-UHFFFAOYSA-M
Canonic Smiles
CC[n+]1c(/C=C(/C=c\2/oc3c(n2CC)cccc3)\C)oc2c1cccc2.[I-]
Isomeric Smiles
[I-].CCn1/c(=C\C(=C\c2[n+](CC)c3c(o2)cccc3)\C)/oc2c1cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9652783
LogD (pH = 7.4)
0.9652783
Log P
0.9652783
Molar Refractivity
125.5511
Polarizability
40.894215
Polar Surface Area
29.49
Rotatable Bonds
4
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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