Molecule

ID:44889

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁IN₂O₃
Molecular Mass
404.24331
Exact Mass
404.05969054
Charge
0
InChI
InChI=1S/C15H21IN2O3/c1-15(2,3)21-14(19)18-8-6-11(9-18)10-20-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-10H2,1-3H3
InChIKey
DPPJZODPZSNYBF-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(C1)COc1ncccc1I)OC(C)(C)C
Isomeric Smiles
c1cnc(c(c1)I)OCC1CN(CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1058128
LogD (pH = 7.4)
3.1058438
Log P
3.1058443
Molar Refractivity
89.31
Polarizability
34.91218
Polar Surface Area
51.66
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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