Molecule

ID:116623

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅O₂
Molecular Mass
243.22146
Exact Mass
243.07562455
Charge
0
InChI
InChI=1S/C11H9N5O2/c1-18-8-4-2-3-7(5-8)16-10-9(14-15-16)11(17)13-6-12-10/h2-6H,1H3,(H,12,13,17)
InChIKey
VJBGYCLCVSVKLE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12n(nnc1c(=O)[nH]cn2)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
8.540503
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7468042
LogD (pH = 7.4)
0.72038305
Log P
0.74715453
Molar Refractivity
64.9626
Polarizability
23.763992
Polar Surface Area
81.4
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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