Molecule

ID:53475

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
InChIKey
NFXAXMOAVPLEBH-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(c(c1)OC)OC)C(C)C
Isomeric Smiles
c1(cc(c(cc1)OC)OC)C(C#N)C(C)C
Calculated Properties
JChem
Acid pKa
15.506068
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6281745
LogD (pH = 7.4)
2.6281745
Log P
2.6281745
Molar Refractivity
62.9954
Polarizability
24.40783
Polar Surface Area
42.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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