Molecule

ID:58996

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂
Molecular Mass
215.20806
Exact Mass
215.06947654
Charge
0
InChI
InChI=1S/C11H9N3O2/c1-16-6-2-3-9-7(4-6)8-5-12-14-11(15)10(8)13-9/h2-5,13H,1H3,(H,14,15)
InChIKey
JJFRRONWXDVIDD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1cn[nH]c(=O)c1[nH]2
Isomeric Smiles
c1(ccc2[nH]c3c(c2c1)cn[nH]c3=O)OC
Calculated Properties
JChem
Acid pKa
10.693893
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8509108
LogD (pH = 7.4)
0.8507862
Log P
0.85098076
Molar Refractivity
59.6047
Polarizability
22.717813
Polar Surface Area
66.48
Rotatable Bonds
1
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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