Molecule

ID:54563

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇IN₂O₂
Molecular Mass
360.19075
Exact Mass
360.03347579
Charge
0
InChI
InChI=1S/C13H17IN2O2/c1-8-7-9-11(15-10(8)14)18-6-5-16(9)12(17)13(2,3)4/h7H,5-6H2,1-4H3
InChIKey
LLWFXBGMCOOQRH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)N1CCOc2c1cc(C)c(n2)I
Isomeric Smiles
c1(c(cc2c(n1)OCCN2C(=O)C(C)(C)C)C)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.397101
LogD (pH = 7.4)
3.3971012
Log P
3.3971012
Molar Refractivity
78.5019
Polarizability
30.510962
Polar Surface Area
42.43
Rotatable Bonds
1
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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