Molecule

ID:101938

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-7-9(8-5-3-2-4-6-8)13-11(16-7)10(15)14-12/h2-6H,12H2,1H3,(H,14,15)
InChIKey
JNNCHPVZVJVFQX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1oc(c(n1)c1ccccc1)C
Isomeric Smiles
n1c(oc(c1c1ccccc1)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.474013
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0791281
LogD (pH = 7.4)
1.079476
Log P
1.0794837
Molar Refractivity
59.721
Polarizability
23.29419
Polar Surface Area
81.15
Rotatable Bonds
2
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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