Molecule

ID:17574

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c1-3-4-5-11-6-9(7-12)8(2)10-11/h6-7H,3-5H2,1-2H3
InChIKey
LLKWRJLYBFSPEL-UHFFFAOYSA-N
Canonic Smiles
CCCCn1cc(c(n1)C)C=O
Isomeric Smiles
n1(cc(c(n1)C)C=O)CCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5686703
LogD (pH = 7.4)
1.5688748
Log P
1.5688775
Molar Refractivity
60.0105
Polarizability
18.084726
Polar Surface Area
34.89
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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