Molecule

ID:825

General Information
Structure
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Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
InChIKey
WKGXYQFOCVYPAC-UHFFFAOYSA-N
Canonic Smiles
NC(=O)OCC(c1ccccc1)COC(=O)N
Isomeric Smiles
O(CC(c1ccccc1)COC(=O)N)C(=O)N
Calculated Properties
JChem
LogD (pH = 7.4)
0.68
LogD (pH = 5.5)
0.68
Log P
0.68
Rotatable Bonds
7
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
14.98
Polar Surface Area
104.64
Polarizability
23.52
Molar Refractivity
59.59
LOG S
-1.97
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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