Molecule

ID:33791

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-3-6-5-7(12-9-6)8(10)11-4-2/h5H,3-4H2,1-2H3
InChIKey
DEEBIXLLZPVKDJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1onc(c1)CC
Isomeric Smiles
c1(onc(c1)CC)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4499831
LogD (pH = 7.4)
1.4499832
Log P
1.4499832
Molar Refractivity
43.3698
Polarizability
16.263065
Polar Surface Area
52.33
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
No Data Available
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Molecule Details
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References
Bioactivity
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