Molecule

ID:65973

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-7(2)6-10-8/h4-6H,3H2,1-2H3
InChIKey
QURWMBHAPRCRJZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cn1)C
Isomeric Smiles
n1c(C(=O)OCC)ccc(c1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8145659
LogD (pH = 7.4)
1.815123
Log P
1.81513
Molar Refractivity
45.3442
Polarizability
17.46799
Polar Surface Area
39.19
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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