Molecule

ID:69847

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-11-10(6-7-16-11)13-12(15)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1
InChIKey
FKWDZIFOVOUDAG-JTQLQIEISA-N
Canonic Smiles
O=C(N[C@H]1CCOC1=O)OCc1ccccc1
Isomeric Smiles
C1(=O)[C@@H](NC(=O)OCc2ccccc2)CCO1
Calculated Properties
JChem
Acid pKa
13.144282
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2614205
LogD (pH = 7.4)
1.2614198
Log P
1.2614205
Molar Refractivity
59.0942
Polarizability
23.360073
Polar Surface Area
64.63
Rotatable Bonds
4
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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