Molecule

ID:50344

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₂
Molecular Mass
239.22946
Exact Mass
239.06947654
Charge
0
InChI
InChI=1S/C13H9N3O2/c17-13(18)8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)(H,17,18)
InChIKey
HCHZJVIOJPDFKA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccccn1
Isomeric Smiles
c1(nc2c([nH]1)cc(C(=O)O)cc2)c1ncccc1
Calculated Properties
JChem
Acid pKa
4.15471
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.46747062
LogD (pH = 7.4)
-1.1173341
Log P
1.536294
Molar Refractivity
74.7974
Polarizability
26.354088
Polar Surface Area
78.87
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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