Molecule

ID:53078

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)7-5-10-11-3-4-13-6-8(7)11/h5H,2-4,6H2,1H3
InChIKey
FSSCFGIGUSWAEI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1COCC2
Isomeric Smiles
C1Cn2c(CO1)c(cn2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.38563865
LogD (pH = 7.4)
0.38564363
Log P
0.38564372
Molar Refractivity
61.2109
Polarizability
18.890934
Polar Surface Area
53.35
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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