Molecule

ID:127115

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₇IN₂O₂
Molecular Mass
572.52075
Exact Mass
572.18997643
Charge
0
InChI
InChI=1S/C29H37N2O2.HI/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3;1H/q+1;/p-1
InChIKey
XVLXYDXJEKLXHN-UHFFFAOYSA-M
Canonic Smiles
CCCCCC[n+]1c(/C=C/C=c\2/oc3c(n2CCCCCC)cccc3)oc2c1cccc2.[I-]
Isomeric Smiles
[I-].o1c2ccccc2[n+](c1/C=C/C=c\1/oc2ccccc2n1CCCCCC)CCCCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.434374
LogD (pH = 7.4)
4.434374
Log P
4.434374
Molar Refractivity
157.9231
Polarizability
53.81886
Polar Surface Area
29.49
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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