Molecule

ID:133576

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)
InChIKey
HCLXPKBWRUCQAF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(Cc1ccc(cc1)OC)NC(=O)C
Isomeric Smiles
CC(=O)NC(Cc1ccc(cc1)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.272227
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8846843
LogD (pH = 7.4)
0.88467926
Log P
0.88468444
Molar Refractivity
65.7924
Polarizability
25.894823
Polar Surface Area
64.63
Rotatable Bonds
6
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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