Molecule

ID:44870

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)18-7-5-11(9-18)10-20-13-4-6-17-8-12(13)16/h4,6,8,11H,5,7,9-10H2,1-3H3
InChIKey
RCLXQIDPNQSCQW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(C1)COc1ccncc1I)OC(C)(C)C
Isomeric Smiles
c1cncc(c1OCC1CN(CC1)C(=O)OC(C)(C)C)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4148848
LogD (pH = 7.4)
2.5099888
Log P
2.5113866
Molar Refractivity
88.9965
Polarizability
34.906086
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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