Molecule

ID:39678

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-8(14)7-11(15)13-10-5-3-9(4-6-10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
InChIKey
RRXPQXHSMOPJLH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)NC(=O)CC(=O)C
Isomeric Smiles
C(=O)(CC(=O)C)Nc1ccc(C(=O)OC)cc1
Calculated Properties
JChem
Acid pKa
10.5901985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4362836
LogD (pH = 7.4)
1.4360071
Log P
1.4362872
Molar Refractivity
62.8415
Polarizability
23.42869
Polar Surface Area
72.47
Rotatable Bonds
5
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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