Molecule

ID:77183

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃IN₂O₂
Molecular Mass
402.27049
Exact Mass
402.08042599
Charge
0
InChI
InChI=1S/C16H23IN2O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12H2,1-3H3
InChIKey
JLVMTCLEBCUNPU-UHFFFAOYSA-N
Canonic Smiles
Ic1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CCN(Cc2cc(ccc2)I)CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3788881
LogD (pH = 7.4)
3.5874248
Log P
3.5908518
Molar Refractivity
93.7137
Polarizability
36.504498
Polar Surface Area
32.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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