Molecule

ID:61689

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)12-4-2-11(3-5-12)10-14-6-8-17-9-7-14/h2-5H,6-10H2,1H3
InChIKey
JENXYLLXQAOUJO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)CN1CCOCC1
Isomeric Smiles
C(=O)(c1ccc(CN2CCOCC2)cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.54311854
LogD (pH = 7.4)
1.6319455
Log P
1.699619
Molar Refractivity
65.7005
Polarizability
25.442013
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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