Molecule

ID:69023

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-2-12-9(11)7-13-8-4-3-5-10-6-8/h3-6H,2,7H2,1H3
InChIKey
XNRUOZBZALSKNK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)COc1cccnc1
Isomeric Smiles
C(=O)(COc1cnccc1)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5134262
LogD (pH = 7.4)
0.57768667
Log P
0.5785874
Molar Refractivity
45.9666
Polarizability
18.267563
Polar Surface Area
48.42
Rotatable Bonds
5
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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