Molecule

ID:28242

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-7(2)11(14)13-10-6-9(12(15)16)5-4-8(10)3/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKey
ITNJBNSCALFBTK-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1cc(ccc1C)C(=O)O)C
Isomeric Smiles
N(C(=O)C(C)C)c1cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
4.1285353
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2389437
LogD (pH = 7.4)
-0.4553023
Log P
2.6254826
Molar Refractivity
62.4198
Polarizability
22.996206
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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