Molecule

ID:30958

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
InChIKey
SSEVULBAGRUOPS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1CN1CCOCC1
Isomeric Smiles
C(=O)(c1c(CN2CCOCC2)cccc1)O
Calculated Properties
JChem
Acid pKa
3.1414654
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2855109
LogD (pH = 7.4)
-1.6504105
Log P
-1.2827436
Molar Refractivity
60.9314
Polarizability
23.354042
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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