Molecule

ID:92037

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-4-16-12(15)6-5-10-8(2)11(7-14)13-9(10)3/h7,13H,4-6H2,1-3H3
InChIKey
NECQDWYVPWLBTM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1c(C)[nH]c(c1C)C=O
Isomeric Smiles
[nH]1c(c(c(c1C=O)C)CCC(=O)OCC)C
Calculated Properties
JChem
Acid pKa
15.247337
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9836351
LogD (pH = 7.4)
1.9836351
Log P
1.9836351
Molar Refractivity
62.8955
Polarizability
23.449133
Polar Surface Area
59.16
Rotatable Bonds
6
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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