Molecule

ID:30276

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-4-5-11-8(3)9(6-12)7(2)10-11/h6H,4-5H2,1-3H3
InChIKey
YPNOCSHNEXPNTH-UHFFFAOYSA-N
Canonic Smiles
CCCn1nc(c(c1C)C=O)C
Isomeric Smiles
c1(c(n(nc1C)CCC)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3231916
LogD (pH = 7.4)
1.3238615
Log P
1.3238701
Molar Refractivity
60.5592
Polarizability
18.00732
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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