Molecule

ID:87995

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-2-17-13(15)11-5-3-4-6-12(11)14-7-9-16-10-8-14/h3-6H,2,7-10H2,1H3
InChIKey
UIVDSGDHUXOYDW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccccc1N1CCOCC1
Isomeric Smiles
O1CCN(c2ccccc2C(=O)OCC)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2230742
LogD (pH = 7.4)
2.2230742
Log P
2.2230742
Molar Refractivity
66.335
Polarizability
25.065844
Polar Surface Area
38.77
Rotatable Bonds
4
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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