Molecule

ID:59382

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3
InChIKey
OSNNWHRYDJYFJL-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1cccc(c1)C)CCC#N
Isomeric Smiles
c1cc(cc(c1)N(CCC#N)CCO)C
Calculated Properties
JChem
Acid pKa
15.579181
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.677207
LogD (pH = 7.4)
1.6775496
Log P
1.677554
Molar Refractivity
61.5834
Polarizability
22.899988
Polar Surface Area
47.26
Rotatable Bonds
5
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
References
Bioactivity
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