Molecule

ID:68505

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2/t11-/m1/s1
InChIKey
MBLJFGOKYTZKMH-LLVKDONJSA-N
Canonic Smiles
O[C@@H]1CCN(C1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(C[C@@H](CC1)O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.823066
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0189279
LogD (pH = 7.4)
1.0189279
Log P
1.0189279
Molar Refractivity
59.3544
Polarizability
23.177343
Polar Surface Area
49.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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