Molecule

ID:54527

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)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3
InChIKey
WUIDSMOCKFSZBA-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOc2c1ccc(n2)I)OC(C)(C)C
Isomeric Smiles
c1(ccc2c(n1)OCCN2C(=O)OC(C)(C)C)I
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.757394
LogD (pH = 7.4)
2.757394
Log P
2.757394
Molar Refractivity
75.1875
Polarizability
29.539228
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation