Molecule

ID:14866

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c14-12(15)11(10-4-2-1-3-5-10)13-6-8-16-9-7-13/h1-5,11H,6-9H2,(H,14,15)
InChIKey
OZJNQHRPTQSJDF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)N1CCOCC1
Isomeric Smiles
C(c1ccccc1)(N1CCOCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0144372
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6834608
LogD (pH = 7.4)
-1.6416625
Log P
-0.6406534
Molar Refractivity
59.5051
Polarizability
23.381607
Polar Surface Area
49.77
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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