Molecule

ID:63238

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c15-12(16)6-11-7-14(8-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)
InChIKey
LSAPQRPYEJIJAG-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CC(C1)CC(=O)O)OCc1ccccc1
Isomeric Smiles
N1(CC(CC(=O)O)C1)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.9867554
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.26928842
LogD (pH = 7.4)
-1.9137042
Log P
1.2529134
Molar Refractivity
64.0747
Polarizability
24.946846
Polar Surface Area
66.84
Rotatable Bonds
5
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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