Molecule

ID:112044

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-8(14)4-12(15)13-6-9-2-3-10-11(5-9)17-7-16-10/h2-3,5H,4,6-7H2,1H3,(H,13,15)
InChIKey
WNOBCCBHRGNWFB-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(=O)C)NCc1ccc2c(c1)OCO2
Isomeric Smiles
CC(=O)CC(=O)NCc1ccc2OCOc2c1
Calculated Properties
JChem
Acid pKa
10.91318
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7629483
LogD (pH = 7.4)
0.7629483
Log P
0.7629483
Molar Refractivity
59.6373
Polarizability
23.328144
Polar Surface Area
64.63
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
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Molecule Details
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References
Bioactivity
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