Molecule

ID:64810

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
InChIKey
USUMAAZJCOVPIN-UHFFFAOYSA-N
Canonic Smiles
CN(C=C1C(=O)CCCC1=O)C
Isomeric Smiles
C1CCC(=O)C(=CN(C)C)C1=O
Calculated Properties
JChem
Acid pKa
17.986248
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8335485
LogD (pH = 7.4)
0.8599069
Log P
0.8602535
Molar Refractivity
47.023
Polarizability
17.628757
Polar Surface Area
37.38
Rotatable Bonds
1
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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