Molecule

ID:40205

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-6-5-7-8(11-10(6)13)3-2-4-9(7)12/h6H,2-5H2,1H3,(H,11,13)
InChIKey
FLMLEBLKNYPOER-UHFFFAOYSA-N
Canonic Smiles
CC1CC2=C(NC1=O)CCCC2=O
Isomeric Smiles
N1C(=O)C(CC2=C1CCCC2=O)C
Calculated Properties
JChem
Acid pKa
12.920386
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5717071
LogD (pH = 7.4)
0.571706
Log P
0.5717071
Molar Refractivity
49.6436
Polarizability
18.744337
Polar Surface Area
46.17
Rotatable Bonds
0
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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