Molecule

ID:70811

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1
InChIKey
BNIBNUOPVTZWRT-JTQLQIEISA-N
Canonic Smiles
O=C(N[C@@H]1COC(=O)C1)OCc1ccccc1
Isomeric Smiles
C(=O)(N[C@@H]1COC(=O)C1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.792478
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2862842
LogD (pH = 7.4)
1.2862841
Log P
1.2862842
Molar Refractivity
58.8531
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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