Molecule

ID:30264

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c15-12-8-11(13(16)17)9-14(12)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)
InChIKey
WXPXDXDHJYRETJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(=O)C1)CCc1ccccc1
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.352977
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13927768
LogD (pH = 7.4)
-1.887946
Log P
1.035853
Molar Refractivity
62.6081
Polarizability
24.225822
Polar Surface Area
57.61
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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