Molecule

ID:31680

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-16-11-3-2-9(8-10(11)12(14)15)13-4-6-17-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKey
DVQYWYSXXWTXBE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)O)N1CCOCC1
Isomeric Smiles
c1(cc(N2CCOCC2)ccc1OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.385629
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.21709329
LogD (pH = 7.4)
-1.5369134
Log P
1.3627008
Molar Refractivity
63.2805
Polarizability
23.691967
Polar Surface Area
59.0
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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