Molecule

ID:73774

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14)
InChIKey
PUTAJFMTWWHQJO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OCCCC)C(=O)N
Isomeric Smiles
NC(=O)c1cc(c(cc1)OC)OCCCC
Calculated Properties
JChem
Acid pKa
14.257014
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8324425
LogD (pH = 7.4)
1.8324426
Log P
1.8324426
Molar Refractivity
61.9364
Polarizability
23.72968
Polar Surface Area
61.55
Rotatable Bonds
6
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
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References
Bioactivity
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