Molecule

ID:62809

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-3-16-11-8(5-4-6-12-11)9(13)7-10(14)15-2/h4-6H,3,7H2,1-2H3
InChIKey
MGUSALHWDNIFJP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncccc1C(=O)CC(=O)OC
Isomeric Smiles
c1(C(=O)CC(=O)OC)c(nccc1)OCC
Calculated Properties
JChem
Acid pKa
10.055833
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1449198
LogD (pH = 7.4)
1.1439799
Log P
1.1449376
Molar Refractivity
56.9424
Polarizability
22.03614
Polar Surface Area
65.49
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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