Molecule

ID:33728

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-8-11(9(2)18-14-8)7-17-12-6-4-3-5-10(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
YINROPPUXHDJPB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1OCc1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)COc1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.7124557
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.104217336
LogD (pH = 7.4)
-1.408187
Log P
1.8931074
Molar Refractivity
65.5732
Polarizability
24.328516
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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