Molecule

ID:110485

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)9-7-10(15)8-5-4-6-11(17-2)12(8)14-9/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey
CXMNCVQZLHTTBT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(O)c2c(n1)c(OC)ccc2
Isomeric Smiles
CCOC(=O)c1cc(O)c2cccc(OC)c2n1
Calculated Properties
JChem
Acid pKa
10.098058
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.215795
LogD (pH = 7.4)
2.2156286
Log P
2.215799
Molar Refractivity
64.8253
Polarizability
26.339417
Polar Surface Area
68.65
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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