Molecule

ID:18028

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O
Molecular Mass
206.28412
Exact Mass
206.14191321
Charge
0
InChI
InChI=1S/C12H18N2O/c13-9-11-2-1-3-12(8-11)10-14-4-6-15-7-5-14/h1-3,8H,4-7,9-10,13H2
InChIKey
JCIFAZAIURDZQN-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)CN1CCOCC1
Isomeric Smiles
N1(Cc2cc(CN)ccc2)CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.5764253
LogD (pH = 7.4)
-1.3294433
Log P
0.82191056
Molar Refractivity
62.1486
Polarizability
24.400959
Polar Surface Area
38.49
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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