Molecule

ID:30041

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄
Molecular Mass
239.26768
Exact Mass
239.11575803
Charge
0
InChI
InChI=1S/C12H17NO4/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15/h13H,4-6H2,1-3H3,(H,14,15)
InChIKey
CUMYMXCUGHBKLV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c(c(c1C)CCC(=O)O)C
Isomeric Smiles
c1([nH]c(c(c1C)CCC(=O)O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.129059
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7426753
LogD (pH = 7.4)
-0.9517322
Log P
2.1287158
Molar Refractivity
63.5677
Polarizability
23.925615
Polar Surface Area
79.39
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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