Molecule

ID:23357

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8,13H2,(H,14,15)
InChIKey
LPRUUUWIXZFJRB-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=O)NCC1CCCO1
Isomeric Smiles
C(=O)(NCC1OCCC1)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
15.114082
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6348225
LogD (pH = 7.4)
0.63719493
Log P
0.6372253
Molar Refractivity
62.9882
Polarizability
23.477917
Polar Surface Area
64.35
Rotatable Bonds
3
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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