Molecule

ID:37606

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-7(2)10(13(17)18)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-7,10H,1-2H3,(H,17,18)
InChIKey
UUIPGCXIZVZSEC-UHFFFAOYSA-N
Canonic Smiles
CC(C(N1C(=O)c2c(C1=O)cccc2)C(=O)O)C
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)C(C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.2902884
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3407255
LogD (pH = 7.4)
-1.5767977
Log P
1.8513418
Molar Refractivity
63.7856
Polarizability
23.926422
Polar Surface Area
74.68
Rotatable Bonds
3
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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