Molecule

ID:28288

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c1-8(2)11(14)13-7-9-3-5-10(6-4-9)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
RMFFHXZHRXYKDW-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NCc1ccc(cc1)C(=O)O)C
Isomeric Smiles
C(=O)(NCc1ccc(C(=O)O)cc1)C(C)C
Calculated Properties
JChem
Acid pKa
4.065235
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.37199968
LogD (pH = 7.4)
-1.3015041
Log P
1.8189659
Molar Refractivity
60.4328
Polarizability
23.07864
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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