Molecule

ID:90109

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-3-18-13(16)9-7-14-11-8(12(9)15)5-4-6-10(11)17-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey
HCYNWEIHLHVPEW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c(c1=O)cccc2OC
Isomeric Smiles
[nH]1cc(c(=O)c2cccc(c12)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.6864867
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9116778
LogD (pH = 7.4)
0.94711107
Log P
2.1155372
Molar Refractivity
67.0739
Polarizability
24.911745
Polar Surface Area
64.63
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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