Molecule

ID:113695

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-2-15-11(14)8-10(13)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)
InChIKey
KJSKGJKEWQJVHV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)Nc1ccccc1
Isomeric Smiles
C(=O)(CC(=O)OCC)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.8975115
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8392199
LogD (pH = 7.4)
1.8392186
Log P
1.6058867
Molar Refractivity
56.7828
Polarizability
21.512003
Polar Surface Area
55.4
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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