Molecule

ID:101416

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-14(2)8-5-9-15-12-7-4-3-6-11(12)10-13/h3-4,6-7H,5,8-9H2,1-2H3
InChIKey
IRLARMCZZWFRCP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1OCCCN(C)C
Isomeric Smiles
N#Cc1c(OCCCN(C)C)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.5593231
LogD (pH = 7.4)
-0.102697276
Log P
1.750275
Molar Refractivity
61.1273
Polarizability
23.576567
Polar Surface Area
36.26
Rotatable Bonds
5
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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