Molecule

ID:122494

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-14-7-10(8-4-2-3-5-11(8)14)9(13(17)18)6-12(15)16/h2-5,7,9H,6H2,1H3,(H,15,16)(H,17,18)
InChIKey
ZJEBCRUNWSUUJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cn(c2c1cccc2)C)C(=O)O
Isomeric Smiles
c1(cn(c2c1cccc2)C)C(C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.2842026
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.20940597
LogD (pH = 7.4)
-2.9321477
Log P
1.6007453
Molar Refractivity
64.1897
Polarizability
25.683743
Polar Surface Area
79.53
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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