Molecule

ID:121359

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(17)10-11(15)8-6-4-5-7-9(8)14(2)12(10)16/h4-7,15H,3H2,1-2H3
InChIKey
IGIHLDXSSGANGR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2ccccc2n(c1=O)C
Isomeric Smiles
c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.6840944
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8126954
LogD (pH = 7.4)
-0.6610281
Log P
1.0309399
Molar Refractivity
65.8794
Polarizability
24.925318
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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