Molecule

ID:54092

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-4-14-9(13)7-5(2)8(12)11-6(3)10-7/h4H2,1-3H3,(H,10,11,12)
InChIKey
XGSSAVKYZMJLPD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc(C)[nH]c(=O)c1C
Isomeric Smiles
[nH]1c(nc(c(c1=O)C)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
11.466301
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.25012797
LogD (pH = 7.4)
0.25009534
Log P
0.2501284
Molar Refractivity
50.5298
Polarizability
19.105959
Polar Surface Area
67.76
Rotatable Bonds
3
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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