Molecule
ID:43326
General Information
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-2-16-10(15)9-7-12-11(13-8-9)14-5-3-4-6-14/h3-8H,2H2,1H3
InChIKey
YMCUWNGMIUGWDG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1)n1cccc1
Isomeric Smiles
c1(n2cccc2)ncc(C(=O)OCC)cn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5989994
LogD (pH = 7.4)
1.599
Log P
1.599
Molar Refractivity
69.1946
Polarizability
22.145088
Polar Surface Area
57.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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