Molecule

ID:87993

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c14-11-12-2-1-3-13(10-12)17-9-6-15-4-7-16-8-5-15/h1-3,10H,4-9H2
InChIKey
ODIXJITZUFPSSQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)OCCN1CCOCC1
Isomeric Smiles
O1CCN(CC1)CCOc1cccc(c1)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.41147158
LogD (pH = 7.4)
1.4177759
Log P
1.4718148
Molar Refractivity
65.3364
Polarizability
25.372852
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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