Molecule

ID:31073

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-9-2-3-10(12(14)15)8-11(9)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKey
XIRXLFWLLYSPOR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N1CCOCC1)C
Isomeric Smiles
c1(N2CCOCC2)cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
4.952408
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3782312
LogD (pH = 7.4)
-0.38084313
Log P
2.0337934
Molar Refractivity
61.8585
Polarizability
22.905365
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
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Molecule Details
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References
Bioactivity
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