Molecule

ID:31089

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-9-10(12(14)15)3-2-4-11(9)13-5-7-16-8-6-13/h2-4H,5-8H2,1H3,(H,14,15)
InChIKey
SYRWDAQJCORHSV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1C)N1CCOCC1
Isomeric Smiles
c1(c(N2CCOCC2)cccc1C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.6456027
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1233209
LogD (pH = 7.4)
-0.6541086
Log P
2.0337934
Molar Refractivity
61.8585
Polarizability
22.906342
Polar Surface Area
49.77
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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