Molecule

ID:115789

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-12-15-14-11(16-12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,13,15)
InChIKey
UNYFQKGWGIABDA-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccc2c(c1)cccc2
Isomeric Smiles
o1c(nnc1N)c1cc2c(cc1)cccc2
Calculated Properties
JChem
Acid pKa
12.909577
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8242564
LogD (pH = 7.4)
1.8242553
Log P
1.8242565
Molar Refractivity
72.7091
Polarizability
24.378452
Polar Surface Area
64.94
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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