Molecule

ID:53311

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₂
Molecular Mass
227.21876
Exact Mass
227.06947654
Charge
0
InChI
InChI=1S/C12H9N3O2/c16-11-10-9(14-12(17)15-11)6-8(13-10)7-4-2-1-3-5-7/h1-6,13H,(H2,14,15,16,17)
InChIKey
SHQYZHCVGVXICO-UHFFFAOYSA-N
Canonic Smiles
Oc1nc2cc([nH]c2c(n1)O)c1ccccc1
Isomeric Smiles
c1(nc(c2c(n1)cc([nH]2)c1ccccc1)O)O
Calculated Properties
JChem
Acid pKa
11.761123
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.7676868
LogD (pH = 7.4)
2.7676706
Log P
2.767687
Molar Refractivity
62.6718
Polarizability
25.94218
Polar Surface Area
82.03
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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