Molecule

ID:44573

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO
Molecular Mass
139.19492
Exact Mass
139.09971404
Charge
0
InChI
InChI=1S/C8H13NO/c1-2-5-9-6-3-8(10)4-7-9/h2H,1,3-7H2
InChIKey
IFGPIJRMICXHER-UHFFFAOYSA-N
Canonic Smiles
C=CCN1CCC(=O)CC1
Isomeric Smiles
N1(CCC(=O)CC1)CC=C
Calculated Properties
JChem
Acid pKa
17.916069
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.27889612
LogD (pH = 7.4)
0.8324269
Log P
0.9043826
Molar Refractivity
41.6262
Polarizability
16.094482
Polar Surface Area
20.31
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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