Molecule

ID:37443

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-4-9-7(2)10-11(5-6-12)8(9)3/h6H,4-5H2,1-3H3
InChIKey
QKMAVJQFINUQLS-UHFFFAOYSA-N
Canonic Smiles
O=CCn1nc(c(c1C)CC)C
Isomeric Smiles
n1(nc(c(c1C)CC)C)CC=O
Calculated Properties
JChem
Acid pKa
13.424681
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0071667
LogD (pH = 7.4)
1.0093659
Log P
1.0093945
Molar Refractivity
59.504
Polarizability
18.021328
Polar Surface Area
34.89
Rotatable Bonds
3
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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