Molecule

ID:50607

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅IN₂O₃
Molecular Mass
362.16357
Exact Mass
362.01274035
Charge
0
InChI
InChI=1S/C12H15IN2O3/c1-12(2,3)18-11(16)15-6-7-17-9-8(15)4-5-14-10(9)13/h4-5H,6-7H2,1-3H3
InChIKey
QVZVDFZAPHWSFX-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOc2c1ccnc2I)OC(C)(C)C
Isomeric Smiles
n1ccc2c(c1I)OCCN2C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.162912
LogD (pH = 7.4)
2.1629362
Log P
2.1629364
Molar Refractivity
74.874
Polarizability
29.546658
Polar Surface Area
51.66
Rotatable Bonds
2
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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