Molecule

ID:101516

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O
Molecular Mass
206.28412
Exact Mass
206.14191321
Charge
0
InChI
InChI=1S/C12H18N2O/c15-10-11-3-6-14(7-4-11)9-12-2-1-5-13-8-12/h1-2,5,8,11,15H,3-4,6-7,9-10H2
InChIKey
RAJQONMXWKPTTO-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)Cc1cccnc1
Isomeric Smiles
N1(Cc2cnccc2)CCC(CC1)CO
Calculated Properties
JChem
Acid pKa
15.467189
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2873206
LogD (pH = 7.4)
-0.519009
Log P
0.4756305
Molar Refractivity
60.9861
Polarizability
23.735353
Polar Surface Area
36.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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