Molecule

ID:103619

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁IN₂O₂
Molecular Mass
460.30811
Exact Mass
460.06477592
Charge
0
InChI
InChI=1S/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
FIZZUEJIOKEFFZ-UHFFFAOYSA-M
Canonic Smiles
CCn1/c(=C/C=C/c2[o+]c3c(n2CC)cccc3)/oc2c1cccc2.[I-]
Isomeric Smiles
[I-].CCn1/c(=C/C=C/c2[o+]c3ccccc3n2CC)/oc2ccccc12
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.0957
LogD (pH = 7.4)
6.0957
Log P
6.0957
Molar Refractivity
121.8663
Polarizability
39.042046
Polar Surface Area
30.54
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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