Molecule

ID:28243

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-3-4-11(14)13-10-7-9(12(15)16)6-5-8(10)2/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
QAVYNANBVVTTPC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1NC(=O)CCC)C(=O)O
Isomeric Smiles
c1(NC(=O)CCC)cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
4.128591
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1405792
LogD (pH = 7.4)
-0.55368394
Log P
2.527065
Molar Refractivity
62.4463
Polarizability
22.99623
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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