Molecule

ID:120238

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-8(2)12(16)13-10-5-3-9(4-6-10)7-11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKey
IENCDDAEDZXMHS-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1ccc(cc1)CC(=O)O)C
Isomeric Smiles
C(=O)(Nc1ccc(CC(=O)O)cc1)C(C)C
Calculated Properties
JChem
Acid pKa
3.8855577
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.47260788
LogD (pH = 7.4)
-1.1287663
Log P
2.0922265
Molar Refractivity
61.43
Polarizability
23.09567
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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