Molecule

ID:132179

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁IN₂O₃
Molecular Mass
404.24331
Exact Mass
404.05969054
Charge
0
InChI
InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1
InChIKey
CANPFCFJURGKAX-JTQLQIEISA-N
Canonic Smiles
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(c1O)I
Isomeric Smiles
CCN1CCC[C@H]1CNC(=O)c1c(ccc(c1O)I)OC
Calculated Properties
JChem
Acid pKa
7.0490904
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4690014
LogD (pH = 7.4)
1.8044207
Log P
1.849388
Molar Refractivity
91.8186
Polarizability
35.158455
Polar Surface Area
61.8
Rotatable Bonds
5
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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