Molecule

ID:43819

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-2-16-11(15)9-3-4-10(13-7-9)14-6-5-12-8-14/h3-8H,2H2,1H3
InChIKey
IOIXFIPWOQLKHR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(nc1)n1cncc1
Isomeric Smiles
n1(c2ncc(C(=O)OCC)cc2)cncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.55086637
LogD (pH = 7.4)
1.1099918
Log P
1.1377
Molar Refractivity
68.9369
Polarizability
22.131207
Polar Surface Area
57.01
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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