Molecule

ID:34594

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O
Molecular Mass
166.22026
Exact Mass
166.11061308
Charge
0
InChI
InChI=1S/C9H14N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-6H2,(H,11,12)
InChIKey
RURWLUVLDBYUEN-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NC1CCCCC1
Isomeric Smiles
N#CCC(=O)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
8.4767475
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.94237983
LogD (pH = 7.4)
0.9080598
Log P
0.94283557
Molar Refractivity
45.7002
Polarizability
17.639381
Polar Surface Area
52.89
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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