Molecule

ID:41777

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8/h3-6H,2,7H2,1H3
InChIKey
FBIPIHMTJUPZJB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)CC(=O)c1ccccn1
Isomeric Smiles
C(=O)(CC(=O)c1ncccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.541096
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6156071
LogD (pH = 7.4)
1.5862625
Log P
1.6165547
Molar Refractivity
55.1397
Polarizability
21.442831
Polar Surface Area
73.33
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
No Data Available
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Molecule Details
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References
Bioactivity
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