Molecule

ID:117044

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-2-13-9(12)7-6-10-11-4-3-5-14-8(7)11/h6H,2-5H2,1H3
InChIKey
WDUKEBCPQBJDFQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1OCCC2
Isomeric Smiles
c1(c2n(nc1)CCCO2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5814335
LogD (pH = 7.4)
0.58144516
Log P
0.58144534
Molar Refractivity
60.3482
Polarizability
18.88343
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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