Molecule

ID:37562

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₄
Molecular Mass
214.21846
Exact Mass
214.09535694
Charge
0
InChI
InChI=1S/C9H14N2O4/c1-9(2,3)15-8(13)11-7-10-4-6(5-12)14-7/h4,12H,5H2,1-3H3,(H,10,11,13)
InChIKey
PGEVXKGJTFWFFQ-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(o1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc(o1)NC(=O)OC(C)(C)C)CO
Calculated Properties
JChem
Acid pKa
11.596176
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6629993
LogD (pH = 7.4)
0.6629734
Log P
0.6629997
Molar Refractivity
53.2263
Polarizability
20.007454
Polar Surface Area
84.59
Rotatable Bonds
4
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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