Molecule

ID:72278

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-18-13(17)10-8-14(12(16)11(10)15)7-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3
InChIKey
WUVITTIOKIBHOW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1=C(O)C(=O)N(C1)Cc1ccccc1
Isomeric Smiles
C1(=C(C(=O)N(C1)Cc1ccccc1)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.3847446
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.76467943
LogD (pH = 7.4)
-0.23606358
Log P
0.8178944
Molar Refractivity
65.4422
Polarizability
24.875376
Polar Surface Area
66.84
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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