Molecule

ID:28582

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₂
Molecular Mass
223.31134
Exact Mass
223.15722892
Charge
0
InChI
InChI=1S/C13H21NO2/c1-4-15-13-7-11(8-14)5-6-12(13)16-9-10(2)3/h5-7,10H,4,8-9,14H2,1-3H3
InChIKey
UYZPWZYYJODNQK-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CN)ccc1OCC(C)C
Isomeric Smiles
c1(c(OCC(C)C)ccc(c1)CN)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.59534997
LogD (pH = 7.4)
0.40128893
Log P
2.3847828
Molar Refractivity
65.9506
Polarizability
26.100235
Polar Surface Area
44.48
Rotatable Bonds
6
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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