Molecule

ID:38166

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-13(2,8-15)7-14-11(16)9-5-3-4-6-10(9)12(14)17/h3-6,15H,7-8H2,1-2H3
InChIKey
JGBKYGFUCFYSMT-UHFFFAOYSA-N
Canonic Smiles
OCC(CN1C(=O)c2c(C1=O)cccc2)(C)C
Isomeric Smiles
C(C(CO)(C)C)N1C(=O)c2c(C1=O)cccc2
Calculated Properties
JChem
Acid pKa
15.086603
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.258632
LogD (pH = 7.4)
1.258632
Log P
1.258632
Molar Refractivity
64.1285
Polarizability
23.977846
Polar Surface Area
57.61
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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