Molecule

ID:101254

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c14-11-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15/h1-4H,5-10H2
InChIKey
KQTJRPZKCNRDQC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)OCCN1CCOCC1
Isomeric Smiles
N#Cc1ccc(cc1)OCCN1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.39840218
LogD (pH = 7.4)
1.4160732
Log P
1.4718148
Molar Refractivity
65.3364
Polarizability
25.372057
Polar Surface Area
45.49
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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