Molecule

ID:101230

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-16-13(15)12-4-2-3-11(9-12)10-14-5-7-17-8-6-14/h2-4,9H,5-8,10H2,1H3
InChIKey
YLFWRCNFZKUNOE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)CN1CCOCC1
Isomeric Smiles
C(=O)(c1cc(CN2CCOCC2)ccc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9095293
LogD (pH = 7.4)
1.6722057
Log P
1.699619
Molar Refractivity
65.7005
Polarizability
25.442062
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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