Molecule

ID:78454

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c15-12(14-8-6-13-7-9-14)10-16-11-4-2-1-3-5-11/h1-5,13H,6-10H2
InChIKey
XZCPXUCNSORUCQ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCNCC1)COc1ccccc1
Isomeric Smiles
O(c1ccccc1)CC(=O)N1CCNCC1
Calculated Properties
JChem
Acid pKa
16.56325
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8767478
LogD (pH = 7.4)
-0.1627142
Log P
0.398039
Molar Refractivity
60.9768
Polarizability
24.059599
Polar Surface Area
41.57
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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