Molecule

ID:105920

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)
InChIKey
GVEZIHKRYBHEFX-UHFFFAOYSA-N
Canonic Smiles
C/C=C/C/C=C/CCC(=O)C1OC1C(=O)N
Isomeric Smiles
C/C=C/C/C=C/CCC(=O)C1OC1C(=O)N
Calculated Properties
JChem
Acid pKa
14.156408
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4996911
LogD (pH = 7.4)
1.499691
Log P
1.4996911
Molar Refractivity
62.5427
Polarizability
23.606619
Polar Surface Area
72.69
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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