Molecule

ID:27464

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-3-11(14)12-10-6-4-9(5-7-10)8(2)13/h4-7H,3H2,1-2H3,(H,12,14)
InChIKey
MZWPYWAEYRHZBJ-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)C)cc1)CC
Calculated Properties
JChem
Acid pKa
13.663565
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4691396
LogD (pH = 7.4)
1.4691393
Log P
1.4691396
Molar Refractivity
55.9507
Polarizability
20.781471
Polar Surface Area
46.17
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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