Molecule

ID:33866

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-18-11-4-2-3-9(5-11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)
InChIKey
JFCMWRAGMBVEOV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CN1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)Cc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
3.8865306
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.029161
LogD (pH = 7.4)
-2.6309779
Log P
0.5895206
Molar Refractivity
64.3163
Polarizability
24.932306
Polar Surface Area
66.84
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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