Molecule

ID:111814

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-8-10(12-16)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
IEODZSWSXNQPQL-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(C)n(n(c1=O)c1ccccc1)C
Isomeric Smiles
Cn1n(c2ccccc2)c(=O)c(N=O)c1C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9195313
LogD (pH = 7.4)
0.9195313
Log P
0.9195313
Molar Refractivity
59.9625
Polarizability
21.961521
Polar Surface Area
52.98
Rotatable Bonds
2
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
References
Bioactivity
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