Molecule

ID:53075

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-2-14-9(12)8-5-7-6-13-4-3-11(7)10-8/h5H,2-4,6H2,1H3
InChIKey
OXKHHZJNEHYAPB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn2c(c1)COCC2
Isomeric Smiles
C1Cn2c(CO1)cc(n2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.57149386
LogD (pH = 7.4)
0.57149404
Log P
0.57149404
Molar Refractivity
60.8389
Polarizability
18.896112
Polar Surface Area
53.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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