Molecule

ID:126059

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)
InChIKey
XEGGRYVFLWGFHI-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Oc1cccc2c1OC(O2)(C)C
Isomeric Smiles
O=C(Oc1cccc2OC(Oc12)(C)C)NC
Calculated Properties
JChem
LogD (pH = 7.4)
1.57
LogD (pH = 5.5)
1.57
Log P
1.57
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
14.76
Polar Surface Area
56.79
Polarizability
22.27
Molar Refractivity
56.39
LOG S
-2.91
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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