Molecule

ID:115786

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c12-11-14-13-10(16-11)7-1-3-8(4-2-7)15-9-5-6-9/h1-4,9H,5-6H2,(H2,12,14)
InChIKey
DOECNUXHGPJYOM-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccc(cc1)OC1CC1
Isomeric Smiles
o1c(nnc1N)c1ccc(OC2CC2)cc1
Calculated Properties
JChem
Acid pKa
12.98521
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1426729
LogD (pH = 7.4)
1.1426721
Log P
1.1426731
Molar Refractivity
69.9333
Polarizability
22.332918
Polar Surface Area
74.17
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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