Molecule

ID:58183

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁IN₂O₂
Molecular Mass
294.08961
Exact Mass
293.9865256
Charge
0
InChI
InChI=1S/C8H11IN2O2/c1-3-13-8(12)6(2)11-5-7(9)4-10-11/h4-6H,3H2,1-2H3
InChIKey
GAUBIKKSYYOTAN-UHFFFAOYSA-N
Canonic Smiles
CC(n1cc(cn1)I)C(=O)OCC
Isomeric Smiles
n1(cc(cn1)I)C(C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8794804
LogD (pH = 7.4)
1.8794997
Log P
1.8794999
Molar Refractivity
68.4201
Polarizability
22.469019
Polar Surface Area
44.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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