Molecule
ID:56091
General Information
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)
InChIKey
MIYQNOPLWKCHED-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NC(=O)c1ccccc1)C
Isomeric Smiles
CC(C)C(NC(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.837558
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.31585547
LogD (pH = 7.4)
-1.2629355
Log P
1.981805
Molar Refractivity
59.6072
Polarizability
22.898767
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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