Molecule

ID:43871

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c14-9-11-1-3-13(4-2-11)15-7-5-12(10-16)6-8-15/h1-4,12,16H,5-8,10H2
InChIKey
FVDXAMHRFMBLPT-UHFFFAOYSA-N
Canonic Smiles
OCC1CCN(CC1)c1ccc(cc1)C#N
Isomeric Smiles
C1N(CCC(C1)CO)c1ccc(cc1)C#N
Calculated Properties
JChem
Acid pKa
15.467152
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7152008
LogD (pH = 7.4)
1.7160356
Log P
1.7160462
Molar Refractivity
64.7505
Polarizability
24.23543
Polar Surface Area
47.26
Rotatable Bonds
2
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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