Molecule

ID:120603

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-14-8-2-4-9(5-3-8)15-7-10-6-12-11(13)16-10/h2-5,10H,6-7H2,1H3,(H,12,13)
InChIKey
QYZDEEHEJPYXDQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCC1CNC(=O)O1
Isomeric Smiles
C1(=O)NCC(O1)COc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.439724
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1872993
LogD (pH = 7.4)
1.1872958
Log P
1.1872994
Molar Refractivity
55.7028
Polarizability
22.112986
Polar Surface Area
56.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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