Molecule

ID:11697

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8(2)14-7-10(13(16)17)12(15)9-5-3-4-6-11(9)14/h3-8H,1-2H3,(H,16,17)
InChIKey
GMQZCXRSOWOGAH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(C(C)C)c2c(c1=O)cccc2
Isomeric Smiles
c1(cn(c2c(c1=O)cccc2)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
6.282538
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0801773
LogD (pH = 7.4)
0.9987652
Log P
2.1464884
Molar Refractivity
64.4952
Polarizability
23.958038
Polar Surface Area
57.61
Rotatable Bonds
2
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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