Molecule

ID:16663

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
FZZOXUGENAQGIJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCc1c(C)noc1C
Isomeric Smiles
c1(COc2ccc(cc2)C(=O)O)c(noc1C)C
Calculated Properties
JChem
Acid pKa
4.3565974
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7208527
LogD (pH = 7.4)
-1.0283358
Log P
1.8931074
Molar Refractivity
65.5732
Polarizability
24.325861
Polar Surface Area
72.56
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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