Molecule

ID:89169

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6-4-8(9(11)12-3)5-7(2)10-6/h4-5H,1-3H3
InChIKey
MLDMYLXCMZTSHX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)nc(c1)C
Isomeric Smiles
n1c(cc(cc1C)C(=O)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.93923
LogD (pH = 7.4)
1.0206445
Log P
1.0217907
Molar Refractivity
45.1094
Polarizability
17.38769
Polar Surface Area
39.19
Rotatable Bonds
2
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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