Molecule

ID:17151

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c1-14(2)7-8-15-9-11(10-16)12-5-3-4-6-13(12)15/h3-6,9-10H,7-8H2,1-2H3
InChIKey
JJMHZYQXLTUJKA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)CCN(C)C
Isomeric Smiles
c12c(c(cn1CCN(C)C)C=O)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.82185423
LogD (pH = 7.4)
0.934552
Log P
2.0268307
Molar Refractivity
66.6443
Polarizability
26.293854
Polar Surface Area
25.24
Rotatable Bonds
4
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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