Molecule

ID:37733

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(13-8(11)3)5-6-10(14)15/h13H,4-6H2,1-3H3,(H,14,15)
InChIKey
ZPXALGWKMQJHDK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]c(c1C)CCC(=O)O
Isomeric Smiles
[nH]1c(c(c(c1C)C(=O)OCC)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.140165
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5973396
LogD (pH = 7.4)
-1.1004542
Log P
1.9728081
Molar Refractivity
63.7217
Polarizability
23.926632
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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