Molecule

ID:17921

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c15-11-12-1-3-13(4-2-12)17-10-7-14-5-8-16-9-6-14/h1-4,11H,5-10H2
InChIKey
FGLXMUOMJOHGKH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCCN1CCOCC1
Isomeric Smiles
N1(CCOc2ccc(C=O)cc2)CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8275708
LogD (pH = 7.4)
1.3165239
Log P
1.328221
Molar Refractivity
66.1988
Polarizability
25.438524
Polar Surface Area
38.77
Rotatable Bonds
5
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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