Molecule

ID:29139

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-2-5-12(6-3-1)16-10-8-14-11-13-7-4-9-15-13/h1-7,9,14H,8,10-11H2
InChIKey
VDJHUVSOEDSQMJ-UHFFFAOYSA-N
Canonic Smiles
C(NCc1ccco1)COc1ccccc1
Isomeric Smiles
c1(occc1)CNCCOc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.18341444
LogD (pH = 7.4)
1.5487455
Log P
2.2358909
Molar Refractivity
62.2491
Polarizability
24.512718
Polar Surface Area
34.4
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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